REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3krc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFDFDGYMLR KAKSVNKALE AAVQMKEPLK IHESMRYSLL AGGKRVRPML DATA SEQUENCE CIAACELVGG DESTAMPAAC AVEMIHTMSL MHDDLPCMDN DDLRRGKPTN DATA SEQUENCE HMAFGESVAV LAGDALLSFA FEHVAAATKG APPERIVRVL GELAVSIGSE DATA SEQUENCE GLVAGQVVDV CSEGMAEVGL DHLEFIHHHK TAALLQGSVV LGAILGGGKE DATA SEQUENCE EEVAKLRKFA NCIGLLFQVV DDILDVTKXX XXXXXXXXXX XXXXKTTYPK DATA SEQUENCE LIGVEKSKEF ADRLNREAQE QLLHFHPHRA APLIALANYI AYRDN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.210 176.300 -0.151 0.000 1.140 1 M CA 0.000 55.209 55.300 -0.152 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 F N 1.322 121.305 119.950 0.054 0.000 2.420 2 F HA 0.459 4.986 4.527 -0.001 0.000 0.342 2 F C 0.272 176.124 175.800 0.087 0.000 1.113 2 F CA 0.507 58.548 58.000 0.069 0.000 1.059 2 F CB 1.257 40.296 39.000 0.065 0.000 1.128 2 F HN 0.903 nan 8.300 nan 0.000 0.475 3 D N 2.750 123.332 120.400 0.303 0.000 2.746 3 D HA -0.294 4.346 4.640 -0.001 0.000 0.241 3 D C 0.611 177.032 176.300 0.202 0.000 1.140 3 D CA 0.392 54.523 54.000 0.217 0.000 0.707 3 D CB -1.270 39.634 40.800 0.173 0.000 1.034 3 D HN 0.447 nan 8.370 nan 0.000 0.423 4 F N 1.067 121.054 119.950 0.062 0.000 2.126 4 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 4 F C 1.871 177.702 175.800 0.051 0.000 1.096 4 F CA 2.051 60.061 58.000 0.017 0.000 1.255 4 F CB -0.024 38.961 39.000 -0.024 0.000 0.997 4 F HN 0.121 nan 8.300 nan 0.000 0.479 5 D N 0.195 120.533 120.400 -0.103 0.000 2.123 5 D HA -0.155 4.484 4.640 -0.001 0.000 0.196 5 D C 2.513 178.717 176.300 -0.161 0.000 0.992 5 D CA 1.579 55.452 54.000 -0.211 0.000 0.833 5 D CB -1.099 39.677 40.800 -0.039 0.000 0.954 5 D HN 0.465 nan 8.370 nan 0.000 0.455 6 G N -0.257 108.519 108.800 -0.039 0.000 2.422 6 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.218 6 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.218 6 G C 1.593 176.475 174.900 -0.030 0.000 1.146 6 G CA 0.726 45.815 45.100 -0.019 0.000 0.769 6 G HN 0.360 nan 8.290 nan 0.000 0.547 7 Y N 0.474 120.681 120.300 -0.155 0.000 2.200 7 Y HA -0.065 4.485 4.550 -0.000 0.000 0.290 7 Y C 2.790 178.546 175.900 -0.241 0.000 1.137 7 Y CA 1.528 59.534 58.100 -0.156 0.000 1.163 7 Y CB 0.024 38.422 38.460 -0.103 0.000 0.988 7 Y HN 0.057 nan 8.280 nan 0.000 0.518 8 M N -0.323 119.167 119.600 -0.184 0.000 2.159 8 M HA -0.169 4.311 4.480 -0.001 0.000 0.263 8 M C 2.230 178.379 176.300 -0.253 0.000 1.063 8 M CA 1.295 56.416 55.300 -0.297 0.000 1.110 8 M CB -1.292 30.997 32.600 -0.519 0.000 1.374 8 M HN 0.475 nan 8.290 nan 0.000 0.411 9 L N 0.092 121.188 121.223 -0.211 0.000 2.056 9 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 9 L C 2.574 179.352 176.870 -0.155 0.000 1.078 9 L CA 1.670 56.417 54.840 -0.156 0.000 0.749 9 L CB -0.352 41.640 42.059 -0.112 0.000 0.901 9 L HN 0.182 nan 8.230 nan 0.000 0.433 10 R N -0.858 119.532 120.500 -0.183 0.000 2.092 10 R HA -0.145 4.194 4.340 -0.001 0.000 0.231 10 R C 2.286 178.456 176.300 -0.217 0.000 1.119 10 R CA 1.330 57.323 56.100 -0.178 0.000 0.970 10 R CB -0.157 30.030 30.300 -0.189 0.000 0.864 10 R HN 0.245 nan 8.270 nan 0.000 0.440 11 K N 0.362 120.575 120.400 -0.313 0.000 2.057 11 K HA -0.037 4.282 4.320 -0.001 0.000 0.206 11 K C 2.009 178.501 176.600 -0.180 0.000 1.050 11 K CA 1.287 57.400 56.287 -0.290 0.000 0.935 11 K CB -0.076 32.179 32.500 -0.409 0.000 0.715 11 K HN 0.125 nan 8.250 nan 0.000 0.439 12 A N 1.235 123.958 122.820 -0.161 0.000 1.940 12 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 12 A C 2.001 179.531 177.584 -0.090 0.000 1.176 12 A CA 1.763 53.733 52.037 -0.113 0.000 0.631 12 A CB -0.404 18.532 19.000 -0.106 0.000 0.814 12 A HN 0.250 nan 8.150 nan 0.000 0.446 13 K N -0.233 120.109 120.400 -0.096 0.000 2.057 13 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 13 K C 2.189 178.749 176.600 -0.066 0.000 1.050 13 K CA 1.522 57.765 56.287 -0.074 0.000 0.935 13 K CB -0.164 32.292 32.500 -0.073 0.000 0.715 13 K HN 0.441 nan 8.250 nan 0.000 0.439 14 S N 0.497 116.149 115.700 -0.081 0.000 2.368 14 S HA -0.115 4.355 4.470 -0.001 0.000 0.225 14 S C 1.968 176.538 174.600 -0.049 0.000 1.030 14 S CA 1.267 59.428 58.200 -0.065 0.000 0.999 14 S CB -0.186 62.967 63.200 -0.078 0.000 0.844 14 S HN 0.112 nan 8.310 nan 0.000 0.459 15 V N 3.165 123.045 119.914 -0.058 0.000 2.255 15 V HA -0.212 3.908 4.120 -0.001 0.000 0.247 15 V C 2.166 178.243 176.094 -0.028 0.000 1.051 15 V CA 1.750 64.026 62.300 -0.041 0.000 1.018 15 V CB -0.886 30.906 31.823 -0.052 0.000 0.641 15 V HN 0.416 nan 8.190 nan 0.000 0.445 16 N N 0.097 118.776 118.700 -0.035 0.000 2.137 16 N HA -0.213 4.526 4.740 -0.001 0.000 0.190 16 N C 1.821 177.320 175.510 -0.018 0.000 1.017 16 N CA 1.552 54.587 53.050 -0.026 0.000 0.859 16 N CB -0.366 38.102 38.487 -0.032 0.000 1.002 16 N HN 0.501 nan 8.380 nan 0.000 0.428 17 K N 0.426 120.814 120.400 -0.020 0.000 2.057 17 K HA 0.050 4.370 4.320 -0.001 0.000 0.206 17 K C 1.887 178.486 176.600 -0.001 0.000 1.050 17 K CA 1.059 57.339 56.287 -0.012 0.000 0.935 17 K CB -0.025 32.465 32.500 -0.016 0.000 0.715 17 K HN 0.130 nan 8.250 nan 0.000 0.439 18 A N 1.019 123.840 122.820 0.003 0.000 1.930 18 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 18 A C 2.038 179.633 177.584 0.018 0.000 1.175 18 A CA 0.987 53.038 52.037 0.023 0.000 0.627 18 A CB -0.471 18.549 19.000 0.033 0.000 0.815 18 A HN 0.242 nan 8.150 nan 0.000 0.443 19 L N -0.681 120.545 121.223 0.005 0.000 2.017 19 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 19 L C 2.659 179.527 176.870 -0.004 0.000 1.073 19 L CA 1.834 56.673 54.840 -0.002 0.000 0.745 19 L CB -0.496 41.562 42.059 -0.002 0.000 0.894 19 L HN 0.553 nan 8.230 nan 0.000 0.432 20 E N 0.733 120.932 120.200 -0.002 0.000 2.058 20 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 20 E C 2.064 178.664 176.600 -0.000 0.000 0.997 20 E CA 1.841 58.240 56.400 -0.002 0.000 0.801 20 E CB -0.167 29.531 29.700 -0.002 0.000 0.746 20 E HN 0.371 nan 8.360 nan 0.000 0.450 21 A N 0.518 123.342 122.820 0.006 0.000 1.969 21 A HA 0.098 4.417 4.320 -0.001 0.000 0.218 21 A C 2.409 180.004 177.584 0.018 0.000 1.169 21 A CA 1.753 53.799 52.037 0.015 0.000 0.635 21 A CB -0.844 18.172 19.000 0.026 0.000 0.810 21 A HN 0.421 nan 8.150 nan 0.000 0.445 22 A N -0.773 122.050 122.820 0.004 0.000 1.930 22 A HA 0.226 4.546 4.320 -0.001 0.000 0.217 22 A C 0.868 178.465 177.584 0.022 0.000 1.175 22 A CA 1.426 53.457 52.037 -0.010 0.000 0.627 22 A CB -0.253 18.633 19.000 -0.190 0.000 0.815 22 A HN 0.510 nan 8.150 nan 0.000 0.443 23 V N 2.072 121.970 119.914 -0.027 0.000 2.276 23 V HA 0.221 4.340 4.120 -0.001 0.000 0.268 23 V C -0.694 175.376 176.094 -0.039 0.000 1.032 23 V CA -0.770 61.479 62.300 -0.085 0.000 0.810 23 V CB 0.774 32.552 31.823 -0.075 0.000 1.060 23 V HN 0.417 nan 8.190 nan 0.000 0.446 24 Q N 2.684 122.454 119.800 -0.050 0.000 2.260 24 Q HA 0.505 4.844 4.340 -0.001 0.000 0.238 24 Q C -0.042 175.916 176.000 -0.070 0.000 0.948 24 Q CA -0.525 55.247 55.803 -0.051 0.000 0.895 24 Q CB 1.520 30.219 28.738 -0.065 0.000 1.218 24 Q HN 0.442 nan 8.270 nan 0.000 0.470 25 M N 2.065 121.630 119.600 -0.059 0.000 2.228 25 M HA 0.152 4.631 4.480 -0.001 0.000 0.351 25 M C 0.120 176.299 176.300 -0.201 0.000 1.233 25 M CA 0.718 55.975 55.300 -0.071 0.000 1.129 25 M CB 0.034 32.619 32.600 -0.024 0.000 1.604 25 M HN 0.549 nan 8.290 nan 0.000 0.457 26 K N 1.180 121.349 120.400 -0.386 0.000 2.615 26 K HA 0.440 4.760 4.320 -0.001 0.000 0.291 26 K C -1.182 175.191 176.600 -0.379 0.000 1.017 26 K CA -1.029 55.012 56.287 -0.410 0.000 0.882 26 K CB 1.259 33.467 32.500 -0.487 0.000 1.522 26 K HN 0.329 nan 8.250 nan 0.000 0.412 27 E N 2.251 122.327 120.200 -0.206 0.000 2.376 27 E HA 0.157 4.507 4.350 -0.001 0.000 0.266 27 E C -2.028 174.560 176.600 -0.019 0.000 1.009 27 E CA -1.422 54.932 56.400 -0.077 0.000 0.902 27 E CB 0.417 30.089 29.700 -0.046 0.000 0.972 27 E HN 0.395 nan 8.360 nan 0.000 0.439 28 P HA 0.155 nan 4.420 nan 0.000 0.286 28 P C 0.763 178.140 177.300 0.128 0.000 1.269 28 P CA -0.255 62.890 63.100 0.075 0.000 0.787 28 P CB 0.965 32.701 31.700 0.060 0.000 0.920 29 L N 2.092 123.351 121.223 0.061 0.000 2.079 29 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 29 L C 2.389 179.299 176.870 0.066 0.000 1.081 29 L CA 1.725 56.601 54.840 0.060 0.000 0.752 29 L CB -0.787 41.292 42.059 0.033 0.000 0.896 29 L HN 0.408 nan 8.230 nan 0.000 0.433 30 K N -0.148 120.284 120.400 0.055 0.000 2.057 30 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 30 K C 2.132 178.672 176.600 -0.100 0.000 1.050 30 K CA 1.024 57.335 56.287 0.040 0.000 0.935 30 K CB -0.101 32.451 32.500 0.088 0.000 0.715 30 K HN 0.175 nan 8.250 nan 0.000 0.439 31 I N 1.011 121.540 120.570 -0.069 0.000 2.163 31 I HA -0.248 3.922 4.170 -0.001 0.000 0.243 31 I C 2.076 178.031 176.117 -0.271 0.000 1.085 31 I CA 1.867 63.063 61.300 -0.173 0.000 1.347 31 I CB -1.318 36.588 38.000 -0.157 0.000 1.044 31 I HN 0.219 nan 8.210 nan 0.000 0.408 32 H N 0.014 118.997 119.070 -0.145 0.000 2.428 32 H HA -0.064 4.492 4.556 0.000 0.000 0.296 32 H C 2.207 177.444 175.328 -0.152 0.000 1.062 32 H CA 1.176 57.136 56.048 -0.148 0.000 1.350 32 H CB -0.016 29.673 29.762 -0.122 0.000 1.403 32 H HN 0.343 nan 8.280 nan 0.000 0.533 33 E N 0.063 120.237 120.200 -0.044 0.000 2.038 33 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 33 E C 2.401 178.821 176.600 -0.300 0.000 1.000 33 E CA 1.327 57.693 56.400 -0.058 0.000 0.803 33 E CB -0.052 29.681 29.700 0.054 0.000 0.750 33 E HN 0.316 nan 8.360 nan 0.000 0.448 34 S N -0.135 115.089 115.700 -0.793 0.000 2.359 34 S HA -0.217 4.253 4.470 -0.001 0.000 0.224 34 S C 2.071 176.440 174.600 -0.384 0.000 1.035 34 S CA 1.692 59.203 58.200 -1.148 0.000 1.018 34 S CB -0.202 62.298 63.200 -1.166 0.000 0.876 34 S HN 0.231 nan 8.310 nan 0.000 0.448 35 M N 0.544 119.979 119.600 -0.276 0.000 2.088 35 M HA -0.180 4.299 4.480 -0.001 0.000 0.256 35 M C 2.514 178.777 176.300 -0.062 0.000 1.071 35 M CA 1.993 57.199 55.300 -0.156 0.000 1.097 35 M CB -0.440 32.041 32.600 -0.199 0.000 1.315 35 M HN 0.271 nan 8.290 nan 0.000 0.406 36 R N -1.171 119.306 120.500 -0.039 0.000 2.096 36 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 36 R C 2.175 178.527 176.300 0.087 0.000 1.127 36 R CA 1.721 57.834 56.100 0.022 0.000 0.968 36 R CB -0.619 29.701 30.300 0.035 0.000 0.861 36 R HN 0.426 nan 8.270 nan 0.000 0.440 37 Y N 1.046 121.339 120.300 -0.013 0.000 2.114 37 Y HA -0.300 4.250 4.550 -0.001 0.000 0.282 37 Y C 2.171 178.100 175.900 0.049 0.000 1.165 37 Y CA 2.070 60.213 58.100 0.071 0.000 1.148 37 Y CB 0.027 38.605 38.460 0.197 0.000 0.972 37 Y HN -0.057 nan 8.280 nan 0.000 0.504 38 S N -0.352 115.445 115.700 0.161 0.000 2.458 38 S HA -0.036 4.434 4.470 -0.001 0.000 0.223 38 S C 1.627 176.220 174.600 -0.011 0.000 1.019 38 S CA 0.700 58.920 58.200 0.034 0.000 0.937 38 S CB -0.183 63.071 63.200 0.091 0.000 0.788 38 S HN 0.414 nan 8.310 nan 0.000 0.511 39 L N 1.599 122.822 121.223 0.000 0.000 2.095 39 L HA 0.234 4.573 4.340 -0.001 0.000 0.204 39 L C 1.400 178.263 176.870 -0.011 0.000 1.080 39 L CA 1.694 56.531 54.840 -0.005 0.000 0.759 39 L CB -0.331 41.725 42.059 -0.004 0.000 0.914 39 L HN 0.239 nan 8.230 nan 0.000 0.439 40 L N -0.371 120.842 121.223 -0.016 0.000 2.611 40 L HA 0.218 4.558 4.340 -0.001 0.000 0.229 40 L C 2.094 178.937 176.870 -0.045 0.000 1.137 40 L CA 0.374 55.201 54.840 -0.022 0.000 0.901 40 L CB -0.694 41.360 42.059 -0.009 0.000 1.098 40 L HN 0.246 nan 8.230 nan 0.000 0.456 41 A N 0.470 123.245 122.820 -0.075 0.000 2.259 41 A HA 0.331 4.650 4.320 -0.001 0.000 0.212 41 A C 1.406 178.950 177.584 -0.066 0.000 1.178 41 A CA 0.976 52.948 52.037 -0.108 0.000 0.734 41 A CB -0.480 18.422 19.000 -0.164 0.000 0.774 41 A HN 0.550 nan 8.150 nan 0.000 0.481 42 G N -2.960 105.815 108.800 -0.041 0.000 2.447 42 G HA2 0.512 4.472 3.960 -0.001 0.000 0.220 42 G HA3 0.512 4.472 3.960 -0.001 0.000 0.220 42 G C 0.462 175.352 174.900 -0.016 0.000 1.261 42 G CA -0.026 45.056 45.100 -0.030 0.000 1.000 42 G HN 2.495 nan 8.290 nan 0.000 0.515 43 G N -1.732 107.062 108.800 -0.009 0.000 2.459 43 G HA2 0.394 4.354 3.960 -0.001 0.000 0.685 43 G HA3 0.394 4.354 3.960 -0.001 0.000 0.685 43 G C 0.219 175.108 174.900 -0.018 0.000 1.303 43 G CA 0.478 45.580 45.100 0.004 0.000 0.907 43 G HN 1.201 nan 8.290 nan 0.000 0.632 44 K N 0.131 120.517 120.400 -0.024 0.000 2.366 44 K HA 0.071 4.390 4.320 -0.001 0.000 0.198 44 K C 1.213 177.767 176.600 -0.078 0.000 1.044 44 K CA 0.601 56.856 56.287 -0.053 0.000 0.973 44 K CB -0.065 32.408 32.500 -0.045 0.000 0.767 44 K HN 0.457 nan 8.250 nan 0.000 0.475 45 R N -0.252 120.203 120.500 -0.076 0.000 3.423 45 R HA -0.145 4.194 4.340 -0.001 0.000 0.271 45 R C 0.704 176.943 176.300 -0.102 0.000 1.093 45 R CA 0.311 56.360 56.100 -0.085 0.000 0.730 45 R CB -3.142 27.113 30.300 -0.074 0.000 1.190 45 R HN 0.110 nan 8.270 nan 0.000 0.437 46 V N -0.001 119.837 119.914 -0.127 0.000 2.407 46 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 46 V C 2.519 178.550 176.094 -0.106 0.000 1.055 46 V CA 2.394 64.629 62.300 -0.108 0.000 1.049 46 V CB -0.230 31.515 31.823 -0.130 0.000 0.662 46 V HN 0.399 nan 8.190 nan 0.000 0.455 47 R N -0.019 120.384 120.500 -0.162 0.000 2.066 47 R HA -0.096 4.244 4.340 -0.001 0.000 0.232 47 R C 0.001 176.250 176.300 -0.086 0.000 1.131 47 R CA 1.715 57.733 56.100 -0.135 0.000 0.955 47 R CB -1.623 28.565 30.300 -0.186 0.000 0.851 47 R HN 0.452 nan 8.270 nan 0.000 0.432 48 P HA -0.208 nan 4.420 nan 0.000 0.216 48 P C 1.308 178.576 177.300 -0.053 0.000 1.150 48 P CA 1.197 64.260 63.100 -0.062 0.000 0.837 48 P CB -0.063 31.601 31.700 -0.059 0.000 0.786 49 M N -0.726 118.844 119.600 -0.050 0.000 2.067 49 M HA -0.131 4.348 4.480 -0.001 0.000 0.260 49 M C 1.933 178.243 176.300 0.016 0.000 1.069 49 M CA 1.912 57.201 55.300 -0.019 0.000 1.117 49 M CB -1.382 31.221 32.600 0.004 0.000 1.334 49 M HN -0.097 nan 8.290 nan 0.000 0.407 50 L N 0.005 121.235 121.223 0.011 0.000 2.043 50 L HA -0.319 4.020 4.340 -0.001 0.000 0.212 50 L C 2.972 179.835 176.870 -0.013 0.000 1.075 50 L CA 1.679 56.531 54.840 0.020 0.000 0.752 50 L CB -0.959 41.116 42.059 0.027 0.000 0.891 50 L HN 0.558 nan 8.230 nan 0.000 0.432 51 C N 0.311 119.595 119.300 -0.027 0.000 2.432 51 C HA -0.147 4.312 4.460 -0.001 0.000 0.277 51 C C 2.700 177.668 174.990 -0.037 0.000 1.249 51 C CA 0.724 59.720 59.018 -0.037 0.000 1.725 51 C CB -0.639 27.073 27.740 -0.046 0.000 2.028 51 C HN 0.429 nan 8.230 nan 0.000 0.477 52 I N 1.520 122.070 120.570 -0.033 0.000 2.252 52 I HA -0.107 4.063 4.170 -0.001 0.000 0.245 52 I C 2.890 178.997 176.117 -0.016 0.000 1.102 52 I CA 1.482 62.763 61.300 -0.031 0.000 1.385 52 I CB -0.647 37.325 38.000 -0.046 0.000 1.064 52 I HN 0.408 nan 8.210 nan 0.000 0.414 53 A N 1.005 123.829 122.820 0.006 0.000 1.883 53 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 53 A C 2.561 180.100 177.584 -0.075 0.000 1.186 53 A CA 2.198 54.243 52.037 0.014 0.000 0.624 53 A CB -1.018 18.004 19.000 0.037 0.000 0.822 53 A HN 0.436 nan 8.150 nan 0.000 0.444 54 A N -1.401 121.358 122.820 -0.102 0.000 1.933 54 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 54 A C 2.398 179.925 177.584 -0.095 0.000 1.175 54 A CA 1.758 53.708 52.037 -0.145 0.000 0.628 54 A CB -1.360 17.573 19.000 -0.112 0.000 0.814 54 A HN 0.776 nan 8.150 nan 0.000 0.444 55 C N -0.398 118.870 119.300 -0.054 0.000 2.453 55 C HA -0.069 4.390 4.460 -0.001 0.000 0.277 55 C C 2.581 177.563 174.990 -0.014 0.000 1.262 55 C CA 1.470 60.471 59.018 -0.028 0.000 1.718 55 C CB -1.219 26.506 27.740 -0.025 0.000 2.031 55 C HN 0.700 nan 8.230 nan 0.000 0.480 56 E N -0.037 120.155 120.200 -0.014 0.000 2.106 56 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 56 E C 1.943 178.549 176.600 0.010 0.000 0.984 56 E CA 1.121 57.526 56.400 0.009 0.000 0.806 56 E CB -0.314 29.399 29.700 0.023 0.000 0.750 56 E HN 0.596 nan 8.360 nan 0.000 0.458 57 L N 1.012 122.206 121.223 -0.048 0.000 2.043 57 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 57 L C 2.043 178.932 176.870 0.032 0.000 1.075 57 L CA 1.586 56.369 54.840 -0.094 0.000 0.752 57 L CB -0.237 41.626 42.059 -0.327 0.000 0.891 57 L HN 0.095 nan 8.230 nan 0.000 0.432 58 V N -2.981 116.960 119.914 0.046 0.000 3.331 58 V HA 0.582 4.701 4.120 -0.001 0.000 0.332 58 V C 1.318 177.467 176.094 0.093 0.000 1.341 58 V CA 0.236 62.611 62.300 0.124 0.000 1.218 58 V CB -0.713 31.179 31.823 0.115 0.000 1.152 58 V HN 0.605 nan 8.190 nan 0.000 0.445 59 G N -0.806 108.044 108.800 0.083 0.000 2.175 59 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.244 59 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.244 59 G C 0.602 175.529 174.900 0.045 0.000 0.982 59 G CA 0.027 45.171 45.100 0.073 0.000 0.641 59 G HN 1.305 nan 8.290 nan 0.000 0.527 60 G N -0.103 108.715 108.800 0.031 0.000 2.535 60 G HA2 0.591 4.551 3.960 -0.001 0.000 0.282 60 G HA3 0.591 4.551 3.960 -0.001 0.000 0.282 60 G C -0.228 174.679 174.900 0.011 0.000 1.350 60 G CA 0.505 45.614 45.100 0.016 0.000 1.039 60 G HN 0.835 nan 8.290 nan 0.000 0.509 61 D N -2.693 117.708 120.400 0.001 0.000 2.490 61 D HA 0.195 4.834 4.640 -0.001 0.000 0.232 61 D C 0.803 177.095 176.300 -0.014 0.000 1.053 61 D CA -0.836 53.162 54.000 -0.002 0.000 0.914 61 D CB 1.744 42.543 40.800 -0.001 0.000 1.431 61 D HN 0.464 nan 8.370 nan 0.000 0.483 62 E N 0.547 120.736 120.200 -0.018 0.000 2.086 62 E HA -0.298 4.052 4.350 -0.001 0.000 0.200 62 E C 1.541 178.123 176.600 -0.030 0.000 1.012 62 E CA 2.242 58.624 56.400 -0.029 0.000 0.812 62 E CB -0.019 29.658 29.700 -0.038 0.000 0.743 62 E HN 0.538 nan 8.360 nan 0.000 0.453 63 S N -0.472 115.213 115.700 -0.026 0.000 2.383 63 S HA -0.176 4.294 4.470 -0.001 0.000 0.229 63 S C 2.069 176.648 174.600 -0.035 0.000 1.030 63 S CA 1.783 59.967 58.200 -0.027 0.000 1.002 63 S CB -0.779 62.409 63.200 -0.021 0.000 0.829 63 S HN 0.230 nan 8.310 nan 0.000 0.467 64 T N 2.193 116.727 114.554 -0.033 0.000 2.821 64 T HA 0.191 4.540 4.350 -0.001 0.000 0.267 64 T C 2.016 176.685 174.700 -0.051 0.000 1.046 64 T CA 1.284 63.360 62.100 -0.040 0.000 1.139 64 T CB -0.554 68.297 68.868 -0.029 0.000 0.871 64 T HN 0.652 nan 8.240 nan 0.000 0.454 65 A N 0.642 123.435 122.820 -0.045 0.000 2.178 65 A HA 0.235 4.555 4.320 -0.001 0.000 0.211 65 A C 2.042 179.594 177.584 -0.054 0.000 1.157 65 A CA 0.508 52.515 52.037 -0.050 0.000 0.780 65 A CB -0.463 18.512 19.000 -0.041 0.000 0.828 65 A HN 0.351 nan 8.150 nan 0.000 0.476 66 M N 0.915 120.486 119.600 -0.048 0.000 2.108 66 M HA -0.037 4.443 4.480 -0.001 0.000 0.261 66 M C -1.163 175.125 176.300 -0.020 0.000 1.066 66 M CA 1.559 56.840 55.300 -0.031 0.000 1.107 66 M CB -1.215 31.374 32.600 -0.018 0.000 1.356 66 M HN 0.115 nan 8.290 nan 0.000 0.406 67 P HA -0.022 nan 4.420 nan 0.000 0.216 67 P C 1.206 178.461 177.300 -0.075 0.000 1.153 67 P CA 2.206 65.212 63.100 -0.156 0.000 0.848 67 P CB -0.346 31.089 31.700 -0.442 0.000 0.787 68 A N -0.028 122.731 122.820 -0.102 0.000 1.930 68 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 68 A C 2.306 179.850 177.584 -0.067 0.000 1.175 68 A CA 1.923 53.902 52.037 -0.096 0.000 0.627 68 A CB -1.589 17.355 19.000 -0.092 0.000 0.815 68 A HN 0.168 nan 8.150 nan 0.000 0.443 69 A N -0.793 121.998 122.820 -0.049 0.000 1.883 69 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 69 A C 2.317 179.885 177.584 -0.027 0.000 1.186 69 A CA 1.820 53.832 52.037 -0.041 0.000 0.624 69 A CB -1.359 17.619 19.000 -0.038 0.000 0.822 69 A HN 0.596 nan 8.150 nan 0.000 0.444 70 C N -1.192 118.112 119.300 0.006 0.000 2.425 70 C HA 0.088 4.548 4.460 -0.001 0.000 0.277 70 C C 3.323 178.319 174.990 0.010 0.000 1.280 70 C CA 0.651 59.686 59.018 0.029 0.000 1.744 70 C CB -1.382 26.415 27.740 0.095 0.000 1.989 70 C HN 0.706 nan 8.230 nan 0.000 0.491 71 A N 1.185 123.998 122.820 -0.011 0.000 1.858 71 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 71 A C 2.330 179.859 177.584 -0.092 0.000 1.190 71 A CA 2.538 54.528 52.037 -0.078 0.000 0.617 71 A CB -1.033 17.869 19.000 -0.163 0.000 0.827 71 A HN 0.650 nan 8.150 nan 0.000 0.443 72 V N -1.756 118.105 119.914 -0.087 0.000 2.392 72 V HA -0.225 3.895 4.120 -0.001 0.000 0.249 72 V C 2.188 178.269 176.094 -0.023 0.000 1.059 72 V CA 2.748 65.004 62.300 -0.073 0.000 1.051 72 V CB -0.985 30.792 31.823 -0.077 0.000 0.658 72 V HN 0.520 nan 8.190 nan 0.000 0.455 73 E N 0.397 120.589 120.200 -0.014 0.000 2.150 73 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 73 E C 2.051 178.683 176.600 0.054 0.000 0.985 73 E CA 1.767 58.186 56.400 0.031 0.000 0.814 73 E CB -0.490 29.215 29.700 0.010 0.000 0.752 73 E HN 0.670 nan 8.360 nan 0.000 0.466 74 M N -0.397 119.213 119.600 0.017 0.000 2.086 74 M HA -0.161 4.319 4.480 -0.001 0.000 0.261 74 M C 1.720 178.017 176.300 -0.004 0.000 1.067 74 M CA 1.012 56.320 55.300 0.013 0.000 1.116 74 M CB -0.200 32.413 32.600 0.023 0.000 1.348 74 M HN 0.181 nan 8.290 nan 0.000 0.407 75 I N -0.451 120.111 120.570 -0.013 0.000 2.127 75 I HA -0.318 3.852 4.170 -0.001 0.000 0.241 75 I C 2.441 178.558 176.117 0.001 0.000 1.075 75 I CA 1.951 63.240 61.300 -0.018 0.000 1.334 75 I CB -1.728 36.254 38.000 -0.030 0.000 1.040 75 I HN 0.374 nan 8.210 nan 0.000 0.405 76 H N 1.152 120.187 119.070 -0.057 0.000 2.319 76 H HA -0.176 4.379 4.556 -0.001 0.000 0.297 76 H C 2.201 177.504 175.328 -0.042 0.000 1.097 76 H CA 2.702 58.720 56.048 -0.050 0.000 1.285 76 H CB -0.316 29.413 29.762 -0.055 0.000 1.368 76 H HN 0.227 nan 8.280 nan 0.000 0.495 77 T N 0.957 115.437 114.554 -0.122 0.000 2.684 77 T HA -0.223 4.127 4.350 -0.001 0.000 0.267 77 T C 2.059 176.669 174.700 -0.149 0.000 1.036 77 T CA 2.229 64.240 62.100 -0.149 0.000 1.148 77 T CB -0.387 68.454 68.868 -0.046 0.000 0.863 77 T HN 0.582 nan 8.240 nan 0.000 0.436 78 M N 2.485 122.002 119.600 -0.138 0.000 2.229 78 M HA 0.026 4.506 4.480 -0.001 0.000 0.264 78 M C 2.209 178.350 176.300 -0.266 0.000 1.063 78 M CA 2.002 57.173 55.300 -0.215 0.000 1.114 78 M CB -1.136 31.318 32.600 -0.243 0.000 1.387 78 M HN 0.173 nan 8.290 nan 0.000 0.420 79 S N 0.547 116.136 115.700 -0.185 0.000 2.402 79 S HA -0.017 4.452 4.470 -0.001 0.000 0.229 79 S C 1.941 176.497 174.600 -0.074 0.000 1.021 79 S CA 1.151 59.284 58.200 -0.111 0.000 0.974 79 S CB -1.093 62.068 63.200 -0.065 0.000 0.800 79 S HN 0.663 nan 8.310 nan 0.000 0.484 80 L N 0.013 121.150 121.223 -0.144 0.000 2.131 80 L HA 0.117 4.456 4.340 -0.001 0.000 0.206 80 L C 2.831 179.708 176.870 0.011 0.000 1.087 80 L CA 1.000 55.787 54.840 -0.088 0.000 0.767 80 L CB -0.483 41.472 42.059 -0.173 0.000 0.917 80 L HN 0.321 nan 8.230 nan 0.000 0.441 81 M N -1.188 118.420 119.600 0.013 0.000 2.159 81 M HA -0.226 4.254 4.480 -0.001 0.000 0.263 81 M C 2.131 178.549 176.300 0.197 0.000 1.063 81 M CA 1.793 57.160 55.300 0.111 0.000 1.110 81 M CB -0.502 32.151 32.600 0.089 0.000 1.374 81 M HN 0.283 nan 8.290 nan 0.000 0.411 82 H N -1.243 117.833 119.070 0.010 0.000 2.403 82 H HA -0.103 4.452 4.556 -0.001 0.000 0.298 82 H C 1.477 176.798 175.328 -0.012 0.000 1.059 82 H CA 0.823 56.867 56.048 -0.006 0.000 1.363 82 H CB 0.154 29.914 29.762 -0.003 0.000 1.410 82 H HN 0.341 nan 8.280 nan 0.000 0.528 83 D N 0.316 120.795 120.400 0.132 0.000 2.117 83 D HA -0.126 4.513 4.640 -0.001 0.000 0.198 83 D C 1.477 177.815 176.300 0.064 0.000 0.982 83 D CA 1.007 55.053 54.000 0.077 0.000 0.828 83 D CB -0.014 40.822 40.800 0.060 0.000 0.967 83 D HN 0.255 nan 8.370 nan 0.000 0.464 84 D N -0.201 120.254 120.400 0.093 0.000 2.310 84 D HA -0.034 4.605 4.640 -0.001 0.000 0.212 84 D C 0.595 176.925 176.300 0.051 0.000 0.965 84 D CA 0.108 54.189 54.000 0.134 0.000 0.879 84 D CB -0.106 40.832 40.800 0.231 0.000 0.921 84 D HN 0.302 nan 8.370 nan 0.000 0.510 85 L N 1.029 122.160 121.223 -0.154 0.000 2.536 85 L HA -0.076 4.263 4.340 -0.001 0.000 0.294 85 L C -0.998 175.702 176.870 -0.284 0.000 1.257 85 L CA -0.844 53.709 54.840 -0.478 0.000 0.850 85 L CB 0.111 41.996 42.059 -0.290 0.000 1.105 85 L HN -0.159 nan 8.230 nan 0.000 0.517 86 P HA -0.163 nan 4.420 nan 0.000 0.216 86 P C 1.465 178.730 177.300 -0.060 0.000 1.150 86 P CA 1.332 64.378 63.100 -0.091 0.000 0.843 86 P CB -0.038 31.630 31.700 -0.053 0.000 0.787 87 C N -4.087 115.166 119.300 -0.079 0.000 2.448 87 C HA 0.113 4.572 4.460 -0.001 0.000 0.280 87 C C 1.905 176.875 174.990 -0.034 0.000 1.398 87 C CA 0.153 59.141 59.018 -0.050 0.000 1.774 87 C CB -1.603 26.102 27.740 -0.058 0.000 1.888 87 C HN 0.073 nan 8.230 nan 0.000 0.519 88 M N 1.305 120.882 119.600 -0.039 0.000 2.262 88 M HA 0.168 4.647 4.480 -0.001 0.000 0.206 88 M C 1.664 177.969 176.300 0.010 0.000 1.517 88 M CA 0.364 55.658 55.300 -0.009 0.000 1.827 88 M CB -1.231 31.368 32.600 -0.003 0.000 1.077 88 M HN 0.104 nan 8.290 nan 0.000 0.878 89 D N 0.842 121.258 120.400 0.026 0.000 2.219 89 D HA -0.110 4.529 4.640 -0.001 0.000 0.205 89 D C 0.177 176.508 176.300 0.052 0.000 0.970 89 D CA 0.661 54.688 54.000 0.045 0.000 0.851 89 D CB -0.060 40.778 40.800 0.063 0.000 0.943 89 D HN 0.575 nan 8.370 nan 0.000 0.488 90 N N 1.449 120.176 118.700 0.047 0.000 2.714 90 N HA -0.147 4.593 4.740 -0.001 0.000 0.253 90 N C -1.319 174.264 175.510 0.122 0.000 1.024 90 N CA -0.056 53.041 53.050 0.078 0.000 0.726 90 N CB -0.401 38.117 38.487 0.051 0.000 0.908 90 N HN 0.073 nan 8.380 nan 0.000 0.542 91 D N 0.377 120.872 120.400 0.160 0.000 2.225 91 D HA 0.220 4.859 4.640 -0.001 0.000 0.249 91 D C 0.705 177.085 176.300 0.133 0.000 1.052 91 D CA -0.162 53.917 54.000 0.133 0.000 0.909 91 D CB 1.080 41.953 40.800 0.121 0.000 1.186 91 D HN 0.186 nan 8.370 nan 0.000 0.431 92 D N 0.200 120.640 120.400 0.066 0.000 2.417 92 D HA 0.188 4.828 4.640 -0.001 0.000 0.207 92 D C 0.189 176.491 176.300 0.004 0.000 1.075 92 D CA 0.215 54.221 54.000 0.010 0.000 0.851 92 D CB 0.816 41.621 40.800 0.010 0.000 0.976 92 D HN 0.205 nan 8.370 nan 0.000 0.505 93 L N -0.386 120.857 121.223 0.034 0.000 2.283 93 L HA 0.598 4.937 4.340 -0.001 0.000 0.259 93 L C -0.389 176.510 176.870 0.048 0.000 1.027 93 L CA -0.962 53.899 54.840 0.035 0.000 0.828 93 L CB 2.747 44.823 42.059 0.029 0.000 1.380 93 L HN -0.330 nan 8.230 nan 0.000 0.425 94 R N 1.150 121.674 120.500 0.039 0.000 3.072 94 R HA 0.309 4.649 4.340 -0.001 0.000 0.293 94 R C -1.174 175.131 176.300 0.008 0.000 1.210 94 R CA -0.704 55.415 56.100 0.033 0.000 1.121 94 R CB 0.576 30.901 30.300 0.042 0.000 1.286 94 R HN 0.566 nan 8.270 nan 0.000 0.393 95 R N 2.568 123.075 120.500 0.011 0.000 3.418 95 R HA -0.144 4.196 4.340 -0.001 0.000 0.274 95 R C 0.685 176.982 176.300 -0.004 0.000 1.108 95 R CA 1.243 57.342 56.100 -0.001 0.000 0.741 95 R CB -2.036 28.250 30.300 -0.024 0.000 1.223 95 R HN 1.195 nan 8.270 nan 0.000 0.434 96 G N -0.583 108.222 108.800 0.008 0.000 2.269 96 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.277 96 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.277 96 G C -0.109 174.796 174.900 0.008 0.000 1.008 96 G CA 1.187 46.293 45.100 0.009 0.000 0.774 96 G HN 0.475 nan 8.290 nan 0.000 0.511 97 K N -0.335 120.071 120.400 0.010 0.000 2.426 97 K HA 0.504 4.824 4.320 -0.001 0.000 0.251 97 K C -2.916 173.724 176.600 0.066 0.000 0.941 97 K CA -2.480 53.825 56.287 0.029 0.000 0.808 97 K CB 2.366 34.858 32.500 -0.014 0.000 1.265 97 K HN -0.138 nan 8.250 nan 0.000 0.432 98 P HA -0.088 nan 4.420 nan 0.000 0.265 98 P C -0.346 177.040 177.300 0.142 0.000 1.187 98 P CA 0.152 63.293 63.100 0.069 0.000 0.766 98 P CB 0.217 31.928 31.700 0.019 0.000 0.820 99 T N -0.382 114.189 114.554 0.027 0.000 2.856 99 T HA 0.012 4.362 4.350 -0.001 0.000 0.306 99 T C 1.377 176.134 174.700 0.096 0.000 1.062 99 T CA -0.505 61.639 62.100 0.074 0.000 1.083 99 T CB 0.326 69.197 68.868 0.005 0.000 0.984 99 T HN 0.347 nan 8.240 nan 0.000 0.542 100 N N 1.608 120.482 118.700 0.290 0.000 2.037 100 N HA -0.258 4.481 4.740 -0.001 0.000 0.196 100 N C 1.857 177.496 175.510 0.216 0.000 1.034 100 N CA 2.239 55.485 53.050 0.326 0.000 0.861 100 N CB -0.516 38.181 38.487 0.350 0.000 1.039 100 N HN 0.924 nan 8.380 nan 0.000 0.427 101 H N -0.762 118.391 119.070 0.139 0.000 2.521 101 H HA -0.014 4.541 4.556 -0.001 0.000 0.286 101 H C 1.670 177.017 175.328 0.032 0.000 1.034 101 H CA 0.651 56.754 56.048 0.092 0.000 1.278 101 H CB -0.285 29.516 29.762 0.065 0.000 1.386 101 H HN 0.214 nan 8.280 nan 0.000 0.567 102 M N 1.113 120.426 119.600 -0.479 0.000 2.254 102 M HA 0.107 4.587 4.480 -0.001 0.000 0.265 102 M C 2.516 178.669 176.300 -0.245 0.000 1.066 102 M CA 1.118 56.226 55.300 -0.319 0.000 1.123 102 M CB -0.862 31.559 32.600 -0.299 0.000 1.388 102 M HN 0.461 nan 8.290 nan 0.000 0.425 103 A N -1.292 121.334 122.820 -0.324 0.000 1.935 103 A HA 0.026 4.346 4.320 -0.001 0.000 0.214 103 A C 1.489 178.579 177.584 -0.823 0.000 1.178 103 A CA 0.954 52.611 52.037 -0.633 0.000 0.640 103 A CB -0.387 17.991 19.000 -1.038 0.000 0.825 103 A HN 0.414 nan 8.150 nan 0.000 0.447 104 F N -1.046 118.802 119.950 -0.171 0.000 2.706 104 F HA 0.468 4.994 4.527 -0.001 0.000 0.313 104 F C 1.169 176.942 175.800 -0.045 0.000 1.096 104 F CA 0.332 58.267 58.000 -0.108 0.000 1.219 104 F CB 0.458 39.390 39.000 -0.114 0.000 1.051 104 F HN 0.400 nan 8.300 nan 0.000 0.568 105 G N 0.921 109.780 108.800 0.099 0.000 2.663 105 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.686 105 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.686 105 G C 0.241 175.229 174.900 0.147 0.000 1.246 105 G CA -0.506 44.652 45.100 0.097 0.000 0.795 105 G HN 0.245 nan 8.290 nan 0.000 0.627 106 E N -0.082 120.192 120.200 0.123 0.000 2.110 106 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 106 E C 2.711 179.339 176.600 0.048 0.000 0.988 106 E CA 1.361 57.814 56.400 0.089 0.000 0.804 106 E CB -0.069 29.643 29.700 0.021 0.000 0.745 106 E HN 0.450 nan 8.360 nan 0.000 0.458 107 S N 0.012 115.736 115.700 0.040 0.000 2.359 107 S HA -0.151 4.319 4.470 -0.001 0.000 0.224 107 S C 2.081 176.698 174.600 0.029 0.000 1.035 107 S CA 1.025 59.239 58.200 0.023 0.000 1.018 107 S CB -0.121 63.092 63.200 0.021 0.000 0.876 107 S HN 0.078 nan 8.310 nan 0.000 0.448 108 V N 1.860 121.805 119.914 0.051 0.000 2.358 108 V HA -0.123 3.997 4.120 -0.001 0.000 0.246 108 V C 2.725 178.829 176.094 0.015 0.000 1.047 108 V CA 1.726 64.042 62.300 0.028 0.000 1.035 108 V CB -1.196 30.664 31.823 0.062 0.000 0.658 108 V HN 0.590 nan 8.190 nan 0.000 0.452 109 A N -0.410 122.455 122.820 0.074 0.000 1.933 109 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 109 A C 2.384 180.033 177.584 0.109 0.000 1.175 109 A CA 2.049 54.145 52.037 0.098 0.000 0.628 109 A CB -0.599 18.514 19.000 0.188 0.000 0.814 109 A HN 0.339 nan 8.150 nan 0.000 0.444 110 V N 0.101 120.047 119.914 0.053 0.000 2.237 110 V HA -0.258 3.862 4.120 -0.001 0.000 0.245 110 V C 2.574 178.746 176.094 0.130 0.000 1.046 110 V CA 2.022 64.337 62.300 0.025 0.000 1.007 110 V CB -0.769 31.005 31.823 -0.083 0.000 0.638 110 V HN 0.585 nan 8.190 nan 0.000 0.445 111 L N 0.069 121.321 121.223 0.049 0.000 2.083 111 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 111 L C 2.694 179.563 176.870 -0.001 0.000 1.083 111 L CA 1.582 56.438 54.840 0.026 0.000 0.752 111 L CB -0.808 41.248 42.059 -0.006 0.000 0.899 111 L HN 0.388 nan 8.230 nan 0.000 0.433 112 A N 0.158 122.958 122.820 -0.033 0.000 1.972 112 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 112 A C 2.367 179.917 177.584 -0.058 0.000 1.169 112 A CA 1.664 53.640 52.037 -0.101 0.000 0.635 112 A CB -0.982 17.923 19.000 -0.158 0.000 0.810 112 A HN 0.455 nan 8.150 nan 0.000 0.446 113 G N -0.435 108.381 108.800 0.026 0.000 2.396 113 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.214 113 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.214 113 G C 1.090 175.959 174.900 -0.052 0.000 1.166 113 G CA 0.998 46.062 45.100 -0.061 0.000 0.793 113 G HN 0.427 nan 8.290 nan 0.000 0.533 114 D N 1.190 121.644 120.400 0.089 0.000 2.178 114 D HA -0.037 4.603 4.640 -0.001 0.000 0.201 114 D C 2.749 179.075 176.300 0.043 0.000 0.980 114 D CA 1.123 55.172 54.000 0.082 0.000 0.842 114 D CB -0.282 40.578 40.800 0.099 0.000 0.948 114 D HN 0.309 nan 8.370 nan 0.000 0.472 115 A N 0.482 123.304 122.820 0.003 0.000 1.930 115 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 115 A C 2.345 179.948 177.584 0.032 0.000 1.175 115 A CA 0.699 52.726 52.037 -0.016 0.000 0.627 115 A CB -0.669 18.256 19.000 -0.125 0.000 0.815 115 A HN 0.192 nan 8.150 nan 0.000 0.443 116 L N -0.988 120.238 121.223 0.005 0.000 2.141 116 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 116 L C 2.494 179.420 176.870 0.094 0.000 1.094 116 L CA 0.927 55.796 54.840 0.048 0.000 0.763 116 L CB -0.371 41.678 42.059 -0.015 0.000 0.908 116 L HN 0.482 nan 8.230 nan 0.000 0.437 117 L N -1.269 119.999 121.223 0.075 0.000 2.027 117 L HA -0.157 4.183 4.340 -0.001 0.000 0.206 117 L C 2.613 179.642 176.870 0.265 0.000 1.074 117 L CA 1.797 56.716 54.840 0.131 0.000 0.745 117 L CB -0.630 41.489 42.059 0.100 0.000 0.898 117 L HN 0.083 nan 8.230 nan 0.000 0.433 118 S N -1.185 114.647 115.700 0.220 0.000 2.356 118 S HA -0.230 4.240 4.470 -0.001 0.000 0.223 118 S C 2.005 176.787 174.600 0.303 0.000 1.032 118 S CA 1.571 59.919 58.200 0.247 0.000 1.005 118 S CB -0.618 62.683 63.200 0.168 0.000 0.867 118 S HN 0.559 nan 8.310 nan 0.000 0.449 119 F N 1.783 121.786 119.950 0.089 0.000 2.293 119 F HA 0.027 4.554 4.527 -0.001 0.000 0.300 119 F C 2.137 177.988 175.800 0.084 0.000 1.086 119 F CA 0.794 58.837 58.000 0.072 0.000 1.375 119 F CB -0.298 38.710 39.000 0.013 0.000 1.045 119 F HN 0.274 nan 8.300 nan 0.000 0.516 120 A N 0.168 123.005 122.820 0.028 0.000 1.902 120 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 120 A C 1.914 179.358 177.584 -0.233 0.000 1.181 120 A CA 1.712 53.660 52.037 -0.147 0.000 0.623 120 A CB -1.325 17.561 19.000 -0.190 0.000 0.818 120 A HN 0.430 nan 8.150 nan 0.000 0.443 121 F N -0.304 119.615 119.950 -0.051 0.000 2.206 121 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 121 F C 2.357 178.104 175.800 -0.088 0.000 1.090 121 F CA 1.460 59.429 58.000 -0.051 0.000 1.323 121 F CB -0.200 38.789 39.000 -0.018 0.000 1.028 121 F HN 0.362 nan 8.300 nan 0.000 0.492 122 E N -0.460 119.778 120.200 0.063 0.000 2.051 122 E HA -0.310 4.039 4.350 -0.001 0.000 0.192 122 E C 2.153 178.646 176.600 -0.178 0.000 0.991 122 E CA 1.567 57.945 56.400 -0.036 0.000 0.799 122 E CB -0.217 29.486 29.700 0.006 0.000 0.748 122 E HN 0.440 nan 8.360 nan 0.000 0.449 123 H N 0.054 118.782 119.070 -0.571 0.000 2.321 123 H HA -0.087 4.469 4.556 -0.001 0.000 0.300 123 H C 2.029 177.200 175.328 -0.261 0.000 1.087 123 H CA 1.839 57.562 56.048 -0.542 0.000 1.319 123 H CB -0.375 28.920 29.762 -0.778 0.000 1.379 123 H HN 0.022 nan 8.280 nan 0.000 0.501 124 V N 0.745 120.499 119.914 -0.268 0.000 2.255 124 V HA -0.318 3.802 4.120 -0.001 0.000 0.247 124 V C 2.742 178.734 176.094 -0.171 0.000 1.051 124 V CA 1.952 64.110 62.300 -0.237 0.000 1.018 124 V CB -1.362 30.358 31.823 -0.171 0.000 0.641 124 V HN 0.700 nan 8.190 nan 0.000 0.445 125 A N -0.381 122.379 122.820 -0.099 0.000 1.873 125 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 125 A C 2.306 179.853 177.584 -0.061 0.000 1.193 125 A CA 2.753 54.763 52.037 -0.046 0.000 0.629 125 A CB -0.774 18.231 19.000 0.008 0.000 0.826 125 A HN 0.637 nan 8.150 nan 0.000 0.447 126 A N -1.443 121.328 122.820 -0.080 0.000 1.956 126 A HA 0.513 4.832 4.320 -0.001 0.000 0.212 126 A C 2.297 179.826 177.584 -0.091 0.000 1.188 126 A CA 1.326 53.328 52.037 -0.057 0.000 0.675 126 A CB -0.571 18.422 19.000 -0.012 0.000 0.845 126 A HN 1.011 nan 8.150 nan 0.000 0.455 127 A N -0.642 122.061 122.820 -0.194 0.000 2.132 127 A HA 0.229 4.549 4.320 -0.001 0.000 0.213 127 A C 1.117 178.581 177.584 -0.200 0.000 1.154 127 A CA 0.824 52.726 52.037 -0.225 0.000 0.753 127 A CB -0.713 18.029 19.000 -0.431 0.000 0.826 127 A HN 0.276 nan 8.150 nan 0.000 0.469 128 T N 2.535 116.971 114.554 -0.196 0.000 2.793 128 T HA 0.251 4.601 4.350 -0.001 0.000 0.289 128 T C -0.102 174.548 174.700 -0.083 0.000 0.956 128 T CA 0.372 62.390 62.100 -0.136 0.000 1.177 128 T CB 0.232 69.029 68.868 -0.118 0.000 0.897 128 T HN 0.107 nan 8.240 nan 0.000 0.533 129 K N 1.656 122.016 120.400 -0.067 0.000 2.267 129 K HA 0.631 4.951 4.320 -0.001 0.000 0.246 129 K C 0.865 177.444 176.600 -0.034 0.000 0.954 129 K CA -0.838 55.423 56.287 -0.043 0.000 0.824 129 K CB 1.747 34.226 32.500 -0.035 0.000 1.167 129 K HN 0.770 nan 8.250 nan 0.000 0.431 130 G N 0.299 109.085 108.800 -0.024 0.000 2.248 130 G HA2 0.033 3.992 3.960 -0.001 0.000 0.263 130 G HA3 0.033 3.992 3.960 -0.001 0.000 0.263 130 G C -0.300 174.589 174.900 -0.018 0.000 1.082 130 G CA 0.184 45.273 45.100 -0.018 0.000 0.863 130 G HN 0.832 nan 8.290 nan 0.000 0.495 131 A N -0.299 122.510 122.820 -0.019 0.000 2.565 131 A HA 0.843 5.163 4.320 -0.001 0.000 0.298 131 A C -2.556 175.020 177.584 -0.014 0.000 1.062 131 A CA -0.541 51.486 52.037 -0.016 0.000 0.723 131 A CB 1.745 20.732 19.000 -0.022 0.000 1.282 131 A HN 0.515 nan 8.150 nan 0.000 0.400 132 P HA 0.350 nan 4.420 nan 0.000 0.274 132 P C -2.228 175.067 177.300 -0.007 0.000 1.231 132 P CA -1.179 61.916 63.100 -0.007 0.000 0.790 132 P CB 0.445 32.143 31.700 -0.004 0.000 0.951 133 P HA -0.239 nan 4.420 nan 0.000 0.216 133 P C 1.311 178.611 177.300 -0.000 0.000 1.154 133 P CA 1.871 64.969 63.100 -0.004 0.000 0.865 133 P CB -0.100 31.599 31.700 -0.002 0.000 0.789 134 E N -0.338 119.863 120.200 0.001 0.000 2.204 134 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 134 E C 2.069 178.672 176.600 0.004 0.000 0.989 134 E CA 1.057 57.460 56.400 0.004 0.000 0.824 134 E CB -0.854 28.848 29.700 0.004 0.000 0.756 134 E HN 0.110 nan 8.360 nan 0.000 0.477 135 R N 0.369 120.870 120.500 0.001 0.000 2.075 135 R HA 0.157 4.496 4.340 -0.001 0.000 0.226 135 R C 2.203 178.502 176.300 -0.003 0.000 1.114 135 R CA 1.173 57.273 56.100 -0.000 0.000 0.972 135 R CB -0.195 30.103 30.300 -0.003 0.000 0.869 135 R HN 0.245 nan 8.270 nan 0.000 0.437 136 I N 0.089 120.654 120.570 -0.007 0.000 2.226 136 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 136 I C 2.032 178.153 176.117 0.006 0.000 1.100 136 I CA 1.029 62.323 61.300 -0.011 0.000 1.374 136 I CB -0.181 37.808 38.000 -0.019 0.000 1.057 136 I HN 0.036 nan 8.210 nan 0.000 0.413 137 V N 0.965 120.886 119.914 0.012 0.000 2.332 137 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 137 V C 2.640 178.753 176.094 0.032 0.000 1.055 137 V CA 2.142 64.457 62.300 0.025 0.000 1.038 137 V CB -0.855 30.979 31.823 0.019 0.000 0.651 137 V HN 0.447 nan 8.190 nan 0.000 0.450 138 R N 0.591 121.104 120.500 0.021 0.000 2.081 138 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 138 R C 2.274 178.590 176.300 0.027 0.000 1.131 138 R CA 2.066 58.180 56.100 0.023 0.000 0.960 138 R CB -0.339 29.971 30.300 0.016 0.000 0.856 138 R HN 0.542 nan 8.270 nan 0.000 0.436 139 V N -1.080 118.843 119.914 0.016 0.000 2.667 139 V HA -0.067 4.053 4.120 -0.001 0.000 0.252 139 V C 2.029 178.138 176.094 0.025 0.000 1.065 139 V CA 1.231 63.536 62.300 0.008 0.000 1.083 139 V CB -0.433 31.380 31.823 -0.018 0.000 0.692 139 V HN 0.243 nan 8.190 nan 0.000 0.468 140 L N 1.351 122.608 121.223 0.056 0.000 2.083 140 L HA 0.057 4.396 4.340 -0.001 0.000 0.209 140 L C 2.837 179.828 176.870 0.202 0.000 1.083 140 L CA 1.659 56.589 54.840 0.150 0.000 0.752 140 L CB -1.167 41.000 42.059 0.180 0.000 0.899 140 L HN 0.491 nan 8.230 nan 0.000 0.433 141 G N -0.608 108.261 108.800 0.116 0.000 2.414 141 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.215 141 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.215 141 G C 1.446 176.403 174.900 0.096 0.000 1.188 141 G CA 0.290 45.449 45.100 0.098 0.000 0.783 141 G HN 0.236 nan 8.290 nan 0.000 0.537 142 E N 0.198 120.437 120.200 0.065 0.000 2.085 142 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 142 E C 2.494 179.125 176.600 0.052 0.000 0.994 142 E CA 0.852 57.280 56.400 0.047 0.000 0.801 142 E CB -0.529 29.184 29.700 0.023 0.000 0.743 142 E HN 0.373 nan 8.360 nan 0.000 0.453 143 L N 0.883 122.134 121.223 0.047 0.000 2.042 143 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 143 L C 2.190 179.140 176.870 0.133 0.000 1.076 143 L CA 2.162 57.002 54.840 0.000 0.000 0.749 143 L CB -0.752 41.202 42.059 -0.174 0.000 0.893 143 L HN 0.045 nan 8.230 nan 0.000 0.432 144 A N -1.183 121.814 122.820 0.294 0.000 1.873 144 A HA -0.130 4.190 4.320 -0.001 0.000 0.215 144 A C 2.250 179.937 177.584 0.170 0.000 1.186 144 A CA 1.944 54.187 52.037 0.343 0.000 0.616 144 A CB -1.125 18.018 19.000 0.239 0.000 0.823 144 A HN 0.288 nan 8.150 nan 0.000 0.442 145 V N 1.160 121.143 119.914 0.115 0.000 2.407 145 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 145 V C 2.851 178.986 176.094 0.069 0.000 1.055 145 V CA 2.267 64.616 62.300 0.083 0.000 1.049 145 V CB -0.825 31.038 31.823 0.065 0.000 0.662 145 V HN 0.811 nan 8.190 nan 0.000 0.455 146 S N 0.508 116.240 115.700 0.052 0.000 2.555 146 S HA -0.006 4.464 4.470 -0.001 0.000 0.230 146 S C 1.547 176.161 174.600 0.023 0.000 0.978 146 S CA 1.250 59.459 58.200 0.015 0.000 0.934 146 S CB -0.479 62.714 63.200 -0.011 0.000 0.766 146 S HN 0.799 nan 8.310 nan 0.000 0.533 147 I N -2.983 117.628 120.570 0.068 0.000 4.240 147 I HA 0.549 4.718 4.170 -0.001 0.000 0.331 147 I C 1.083 177.257 176.117 0.095 0.000 1.381 147 I CA -0.539 60.806 61.300 0.076 0.000 1.136 147 I CB -0.051 38.004 38.000 0.090 0.000 1.137 147 I HN 0.184 nan 8.210 nan 0.000 0.411 148 G N 1.180 110.040 108.800 0.100 0.000 2.829 148 G HA2 0.174 4.133 3.960 -0.001 0.000 0.173 148 G HA3 0.174 4.133 3.960 -0.001 0.000 0.173 148 G C 0.548 175.508 174.900 0.101 0.000 1.476 148 G CA 0.210 45.367 45.100 0.095 0.000 1.072 148 G HN 0.147 nan 8.290 nan 0.000 0.577 149 S N 0.029 115.785 115.700 0.093 0.000 2.595 149 S HA 0.031 4.500 4.470 -0.001 0.000 0.235 149 S C 0.871 175.553 174.600 0.135 0.000 0.974 149 S CA 0.819 59.079 58.200 0.100 0.000 0.942 149 S CB -0.078 63.168 63.200 0.077 0.000 0.766 149 S HN 0.571 nan 8.310 nan 0.000 0.536 150 E N 0.162 120.455 120.200 0.154 0.000 2.995 150 E HA 0.399 4.749 4.350 -0.001 0.000 0.203 150 E C 0.578 177.322 176.600 0.241 0.000 0.980 150 E CA -0.377 56.155 56.400 0.219 0.000 1.172 150 E CB 1.076 30.874 29.700 0.162 0.000 1.088 150 E HN 0.376 nan 8.360 nan 0.000 0.463 151 G N 0.025 108.976 108.800 0.252 0.000 2.696 151 G HA2 0.070 4.030 3.960 -0.001 0.000 0.151 151 G HA3 0.070 4.030 3.960 -0.001 0.000 0.151 151 G C 0.363 175.331 174.900 0.112 0.000 1.197 151 G CA -0.663 44.510 45.100 0.122 0.000 1.053 151 G HN 0.129 nan 8.290 nan 0.000 0.546 152 L N 0.311 121.560 121.223 0.043 0.000 2.026 152 L HA -0.226 4.113 4.340 -0.001 0.000 0.231 152 L C 2.949 179.870 176.870 0.085 0.000 1.095 152 L CA 2.536 57.407 54.840 0.052 0.000 0.810 152 L CB -0.464 41.621 42.059 0.043 0.000 0.909 152 L HN 0.296 nan 8.230 nan 0.000 0.444 153 V N -0.272 119.696 119.914 0.090 0.000 2.287 153 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 153 V C 2.732 178.886 176.094 0.101 0.000 1.053 153 V CA 1.815 64.171 62.300 0.092 0.000 1.027 153 V CB -1.034 30.841 31.823 0.087 0.000 0.646 153 V HN 0.665 nan 8.190 nan 0.000 0.447 154 A N 0.481 123.372 122.820 0.118 0.000 1.903 154 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 154 A C 2.430 180.116 177.584 0.170 0.000 1.191 154 A CA 2.338 54.453 52.037 0.130 0.000 0.638 154 A CB -1.378 17.678 19.000 0.093 0.000 0.823 154 A HN 0.564 nan 8.150 nan 0.000 0.451 155 G N -1.177 107.714 108.800 0.151 0.000 2.440 155 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 155 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 155 G C 1.616 176.594 174.900 0.130 0.000 1.154 155 G CA 0.987 46.190 45.100 0.170 0.000 0.767 155 G HN 0.655 nan 8.290 nan 0.000 0.552 156 Q N -0.091 119.772 119.800 0.104 0.000 2.079 156 Q HA -0.039 4.301 4.340 -0.001 0.000 0.200 156 Q C 2.910 178.952 176.000 0.070 0.000 0.974 156 Q CA 1.248 57.102 55.803 0.084 0.000 0.840 156 Q CB -0.354 28.431 28.738 0.080 0.000 0.898 156 Q HN 0.406 nan 8.270 nan 0.000 0.430 157 V N 0.721 120.675 119.914 0.066 0.000 2.233 157 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 157 V C 2.364 178.475 176.094 0.028 0.000 1.050 157 V CA 1.581 63.906 62.300 0.043 0.000 1.010 157 V CB -0.669 31.176 31.823 0.036 0.000 0.637 157 V HN 0.154 nan 8.190 nan 0.000 0.444 158 V N 0.346 120.272 119.914 0.019 0.000 2.453 158 V HA -0.336 3.783 4.120 -0.001 0.000 0.252 158 V C 2.197 178.304 176.094 0.021 0.000 1.068 158 V CA 2.539 64.817 62.300 -0.037 0.000 1.070 158 V CB -0.649 31.077 31.823 -0.163 0.000 0.664 158 V HN 0.665 nan 8.190 nan 0.000 0.461 159 D N -0.557 119.870 120.400 0.046 0.000 2.162 159 D HA -0.099 4.541 4.640 -0.001 0.000 0.203 159 D C 1.967 178.302 176.300 0.059 0.000 0.967 159 D CA 1.326 55.363 54.000 0.062 0.000 0.840 159 D CB 0.124 40.963 40.800 0.064 0.000 0.972 159 D HN 0.394 nan 8.370 nan 0.000 0.482 160 V N -1.686 118.255 119.914 0.046 0.000 2.951 160 V HA 0.004 4.124 4.120 -0.001 0.000 0.255 160 V C 1.836 177.946 176.094 0.026 0.000 1.088 160 V CA 0.643 62.964 62.300 0.035 0.000 1.109 160 V CB -0.622 31.218 31.823 0.029 0.000 0.724 160 V HN 0.238 nan 8.190 nan 0.000 0.471 161 C N 0.833 120.149 119.300 0.026 0.000 2.559 161 C HA 0.427 4.886 4.460 -0.001 0.000 0.300 161 C C 2.099 177.100 174.990 0.020 0.000 1.288 161 C CA 0.776 59.802 59.018 0.014 0.000 1.699 161 C CB -1.674 26.068 27.740 0.003 0.000 1.819 161 C HN 0.667 nan 8.230 nan 0.000 0.600 162 S N -0.405 115.320 115.700 0.041 0.000 2.679 162 S HA 0.034 4.504 4.470 -0.001 0.000 0.258 162 S C 0.982 175.592 174.600 0.017 0.000 1.068 162 S CA -0.207 58.015 58.200 0.037 0.000 1.115 162 S CB 0.022 63.333 63.200 0.186 0.000 1.078 162 S HN 0.614 nan 8.310 nan 0.000 0.603 163 E N 1.391 121.606 120.200 0.025 0.000 2.505 163 E HA 0.060 4.409 4.350 -0.001 0.000 0.197 163 E C 1.291 177.893 176.600 0.004 0.000 1.111 163 E CA 0.267 56.678 56.400 0.020 0.000 0.887 163 E CB -0.015 29.702 29.700 0.027 0.000 0.913 163 E HN 0.485 nan 8.360 nan 0.000 0.517 164 G N 0.231 109.026 108.800 -0.008 0.000 3.441 164 G HA2 0.240 4.200 3.960 -0.001 0.000 0.263 164 G HA3 0.240 4.200 3.960 -0.001 0.000 0.263 164 G C 0.016 174.899 174.900 -0.028 0.000 1.014 164 G CA -0.265 44.826 45.100 -0.014 0.000 0.833 164 G HN 0.050 nan 8.290 nan 0.000 0.514 165 M N -0.631 118.944 119.600 -0.042 0.000 2.745 165 M HA 0.683 5.163 4.480 -0.001 0.000 0.290 165 M C -0.076 176.185 176.300 -0.064 0.000 1.262 165 M CA -0.583 54.680 55.300 -0.061 0.000 0.795 165 M CB 2.217 34.761 32.600 -0.094 0.000 1.758 165 M HN -0.070 nan 8.290 nan 0.000 0.461 166 A N 0.160 122.938 122.820 -0.071 0.000 2.066 166 A HA 0.201 4.520 4.320 -0.001 0.000 0.198 166 A C 0.723 178.258 177.584 -0.082 0.000 1.405 166 A CA 0.141 52.140 52.037 -0.062 0.000 0.973 166 A CB -0.027 18.948 19.000 -0.041 0.000 1.026 166 A HN 0.805 nan 8.150 nan 0.000 0.474 167 E N 1.136 121.278 120.200 -0.096 0.000 3.265 167 E HA 0.120 4.469 4.350 -0.001 0.000 0.262 167 E C -0.762 175.748 176.600 -0.150 0.000 1.480 167 E CA 0.046 56.385 56.400 -0.102 0.000 1.548 167 E CB -0.944 28.699 29.700 -0.095 0.000 1.330 167 E HN 0.188 nan 8.360 nan 0.000 0.431 168 V N 1.832 121.660 119.914 -0.142 0.000 2.339 168 V HA 0.358 4.478 4.120 -0.001 0.000 0.261 168 V C 1.115 177.174 176.094 -0.059 0.000 1.058 168 V CA -0.028 62.180 62.300 -0.154 0.000 0.897 168 V CB 0.681 32.447 31.823 -0.095 0.000 1.052 168 V HN 0.471 nan 8.190 nan 0.000 0.480 169 G N 2.551 111.333 108.800 -0.030 0.000 2.588 169 G HA2 0.334 4.293 3.960 -0.001 0.000 0.278 169 G HA3 0.334 4.293 3.960 -0.001 0.000 0.278 169 G C 0.731 175.634 174.900 0.005 0.000 1.307 169 G CA -0.581 44.513 45.100 -0.009 0.000 1.016 169 G HN 0.588 nan 8.290 nan 0.000 0.503 170 L N -0.872 120.345 121.223 -0.010 0.000 2.141 170 L HA 0.009 4.349 4.340 -0.001 0.000 0.209 170 L C 2.200 179.092 176.870 0.037 0.000 1.094 170 L CA 2.117 56.942 54.840 -0.025 0.000 0.763 170 L CB -0.439 41.606 42.059 -0.024 0.000 0.908 170 L HN 0.650 nan 8.230 nan 0.000 0.437 171 D N -1.788 118.652 120.400 0.066 0.000 2.097 171 D HA -0.256 4.384 4.640 -0.001 0.000 0.197 171 D C 2.143 178.530 176.300 0.144 0.000 0.984 171 D CA 1.467 55.531 54.000 0.105 0.000 0.826 171 D CB 0.071 40.924 40.800 0.087 0.000 0.973 171 D HN 0.560 nan 8.370 nan 0.000 0.460 172 H N -0.731 118.358 119.070 0.031 0.000 2.299 172 H HA -0.046 4.510 4.556 -0.001 0.000 0.302 172 H C 1.985 177.340 175.328 0.045 0.000 1.078 172 H CA 1.561 57.619 56.048 0.016 0.000 1.323 172 H CB -0.424 29.310 29.762 -0.046 0.000 1.381 172 H HN 0.132 nan 8.280 nan 0.000 0.498 173 L N 0.942 122.204 121.223 0.066 0.000 2.079 173 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 173 L C 1.911 178.752 176.870 -0.047 0.000 1.081 173 L CA 1.858 56.652 54.840 -0.077 0.000 0.752 173 L CB -0.464 41.493 42.059 -0.170 0.000 0.896 173 L HN 0.416 nan 8.230 nan 0.000 0.433 174 E N -1.601 118.669 120.200 0.117 0.000 2.152 174 E HA -0.224 4.126 4.350 -0.001 0.000 0.192 174 E C 1.988 178.751 176.600 0.270 0.000 0.983 174 E CA 1.098 57.658 56.400 0.267 0.000 0.818 174 E CB -0.245 29.628 29.700 0.289 0.000 0.758 174 E HN 0.523 nan 8.360 nan 0.000 0.467 175 F N 1.731 121.731 119.950 0.083 0.000 2.075 175 F HA -0.201 4.325 4.527 -0.001 0.000 0.297 175 F C 1.969 177.861 175.800 0.154 0.000 1.113 175 F CA 1.371 59.462 58.000 0.152 0.000 1.218 175 F CB -0.174 38.784 39.000 -0.071 0.000 0.984 175 F HN -0.101 nan 8.300 nan 0.000 0.472 176 I N -0.336 120.377 120.570 0.239 0.000 2.127 176 I HA -0.381 3.789 4.170 -0.001 0.000 0.241 176 I C 2.544 178.696 176.117 0.058 0.000 1.075 176 I CA 1.612 62.964 61.300 0.087 0.000 1.334 176 I CB -0.845 37.084 38.000 -0.117 0.000 1.040 176 I HN 0.225 nan 8.210 nan 0.000 0.405 177 H N -0.908 118.269 119.070 0.178 0.000 2.357 177 H HA -0.197 4.358 4.556 -0.001 0.000 0.301 177 H C 2.221 177.591 175.328 0.070 0.000 1.082 177 H CA 1.867 58.006 56.048 0.152 0.000 1.342 177 H CB -0.858 29.039 29.762 0.225 0.000 1.389 177 H HN 0.464 nan 8.280 nan 0.000 0.511 178 H N 0.424 119.574 119.070 0.134 0.000 2.387 178 H HA -0.129 4.427 4.556 -0.001 0.000 0.299 178 H C 1.794 176.994 175.328 -0.213 0.000 1.099 178 H CA 2.056 58.067 56.048 -0.062 0.000 1.315 178 H CB -0.010 29.647 29.762 -0.175 0.000 1.380 178 H HN 0.374 nan 8.280 nan 0.000 0.513 179 H N -0.801 118.039 119.070 -0.382 0.000 2.399 179 H HA 0.171 4.727 4.556 -0.001 0.000 0.300 179 H C 2.024 177.241 175.328 -0.185 0.000 1.048 179 H CA 1.060 56.875 56.048 -0.388 0.000 1.370 179 H CB 0.220 29.738 29.762 -0.407 0.000 1.428 179 H HN 0.202 nan 8.280 nan 0.000 0.534 180 K N -0.254 120.179 120.400 0.054 0.000 2.459 180 K HA 0.010 4.329 4.320 -0.001 0.000 0.193 180 K C 0.399 177.032 176.600 0.054 0.000 1.030 180 K CA 1.095 57.429 56.287 0.077 0.000 1.026 180 K CB 0.478 33.055 32.500 0.128 0.000 0.809 180 K HN 0.233 nan 8.250 nan 0.000 0.504 181 T N -1.411 113.147 114.554 0.006 0.000 3.358 181 T HA 0.161 4.510 4.350 -0.001 0.000 0.263 181 T C 1.496 176.133 174.700 -0.106 0.000 0.998 181 T CA 0.291 62.379 62.100 -0.021 0.000 1.130 181 T CB -0.068 68.827 68.868 0.046 0.000 1.165 181 T HN 0.141 nan 8.240 nan 0.000 0.426 182 A N 1.847 124.576 122.820 -0.151 0.000 1.898 182 A HA 0.295 4.614 4.320 -0.001 0.000 0.216 182 A C 2.505 179.944 177.584 -0.241 0.000 1.181 182 A CA 2.066 53.995 52.037 -0.180 0.000 0.620 182 A CB -1.223 17.697 19.000 -0.134 0.000 0.819 182 A HN 0.524 nan 8.150 nan 0.000 0.442 183 A N -0.178 122.393 122.820 -0.415 0.000 1.870 183 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 183 A C 2.149 179.642 177.584 -0.152 0.000 1.224 183 A CA 2.165 54.003 52.037 -0.331 0.000 0.650 183 A CB -0.939 17.856 19.000 -0.341 0.000 0.836 183 A HN 0.808 nan 8.150 nan 0.000 0.454 184 L N -0.245 120.909 121.223 -0.115 0.000 2.131 184 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 184 L C 2.288 179.108 176.870 -0.083 0.000 1.092 184 L CA 1.534 56.328 54.840 -0.077 0.000 0.759 184 L CB -0.461 41.569 42.059 -0.047 0.000 0.903 184 L HN 0.457 nan 8.230 nan 0.000 0.435 185 L N -1.061 120.103 121.223 -0.098 0.000 2.093 185 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 185 L C 2.552 179.399 176.870 -0.038 0.000 1.085 185 L CA 1.564 56.357 54.840 -0.079 0.000 0.755 185 L CB -0.730 41.275 42.059 -0.091 0.000 0.904 185 L HN 0.445 nan 8.230 nan 0.000 0.435 186 Q N 0.596 120.371 119.800 -0.041 0.000 2.119 186 Q HA -0.126 4.214 4.340 -0.001 0.000 0.201 186 Q C 2.197 178.191 176.000 -0.010 0.000 0.972 186 Q CA 1.565 57.364 55.803 -0.007 0.000 0.847 186 Q CB -0.197 28.539 28.738 -0.003 0.000 0.903 186 Q HN 0.426 nan 8.270 nan 0.000 0.433 187 G N 0.314 109.095 108.800 -0.032 0.000 2.480 187 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.216 187 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.216 187 G C 1.503 176.382 174.900 -0.035 0.000 1.200 187 G CA 1.013 46.094 45.100 -0.032 0.000 0.782 187 G HN 0.431 nan 8.290 nan 0.000 0.554 188 S N 0.397 116.072 115.700 -0.043 0.000 2.359 188 S HA -0.217 4.253 4.470 -0.001 0.000 0.222 188 S C 2.676 177.259 174.600 -0.028 0.000 1.038 188 S CA 2.195 60.369 58.200 -0.044 0.000 1.051 188 S CB -0.824 62.346 63.200 -0.050 0.000 0.944 188 S HN 0.643 nan 8.310 nan 0.000 0.433 189 V N 0.018 119.928 119.914 -0.006 0.000 2.490 189 V HA -0.046 4.074 4.120 -0.001 0.000 0.250 189 V C 1.995 178.083 176.094 -0.011 0.000 1.061 189 V CA 1.368 63.665 62.300 -0.004 0.000 1.064 189 V CB -1.025 30.821 31.823 0.038 0.000 0.670 189 V HN 0.340 nan 8.190 nan 0.000 0.461 190 V N -0.234 119.679 119.914 -0.001 0.000 2.453 190 V HA -0.106 4.014 4.120 -0.001 0.000 0.247 190 V C 2.557 178.646 176.094 -0.008 0.000 1.048 190 V CA 1.788 64.090 62.300 0.003 0.000 1.049 190 V CB -0.362 31.468 31.823 0.011 0.000 0.672 190 V HN 0.444 nan 8.190 nan 0.000 0.457 191 L N 0.891 122.102 121.223 -0.021 0.000 1.994 191 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 191 L C 2.582 179.434 176.870 -0.030 0.000 1.071 191 L CA 2.444 57.265 54.840 -0.031 0.000 0.745 191 L CB -1.687 40.342 42.059 -0.050 0.000 0.892 191 L HN 0.341 nan 8.230 nan 0.000 0.431 192 G N -1.220 107.560 108.800 -0.034 0.000 2.480 192 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.216 192 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.216 192 G C 1.704 176.589 174.900 -0.026 0.000 1.200 192 G CA 1.138 46.217 45.100 -0.035 0.000 0.782 192 G HN 0.530 nan 8.290 nan 0.000 0.554 193 A N 0.714 123.519 122.820 -0.024 0.000 1.903 193 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 193 A C 2.452 180.041 177.584 0.009 0.000 1.191 193 A CA 1.733 53.766 52.037 -0.007 0.000 0.638 193 A CB -0.455 18.545 19.000 -0.000 0.000 0.823 193 A HN 0.411 nan 8.150 nan 0.000 0.451 194 I N -0.581 119.991 120.570 0.004 0.000 2.202 194 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 194 I C 2.324 178.441 176.117 0.000 0.000 1.091 194 I CA 1.124 62.428 61.300 0.006 0.000 1.368 194 I CB -0.279 37.723 38.000 0.003 0.000 1.058 194 I HN 0.280 nan 8.210 nan 0.000 0.410 195 L N 0.217 121.434 121.223 -0.010 0.000 2.141 195 L HA -0.096 4.244 4.340 -0.001 0.000 0.209 195 L C 2.570 179.435 176.870 -0.008 0.000 1.094 195 L CA 1.274 56.105 54.840 -0.014 0.000 0.763 195 L CB -1.025 41.018 42.059 -0.027 0.000 0.908 195 L HN 0.323 nan 8.230 nan 0.000 0.437 196 G N -0.746 108.052 108.800 -0.003 0.000 2.471 196 G HA2 0.082 4.041 3.960 -0.001 0.000 0.219 196 G HA3 0.082 4.041 3.960 -0.001 0.000 0.219 196 G C 1.212 176.122 174.900 0.016 0.000 1.125 196 G CA 0.684 45.788 45.100 0.006 0.000 0.775 196 G HN 0.551 nan 8.290 nan 0.000 0.548 197 G N -1.508 107.302 108.800 0.016 0.000 2.141 197 G HA2 0.133 4.093 3.960 -0.001 0.000 0.164 197 G HA3 0.133 4.093 3.960 -0.001 0.000 0.164 197 G C 0.573 175.489 174.900 0.028 0.000 1.009 197 G CA 0.095 45.206 45.100 0.018 0.000 0.677 197 G HN 0.998 nan 8.290 nan 0.000 0.508 198 G N 0.154 108.976 108.800 0.037 0.000 2.527 198 G HA2 0.506 4.465 3.960 -0.001 0.000 0.248 198 G HA3 0.506 4.465 3.960 -0.001 0.000 0.248 198 G C 0.447 175.370 174.900 0.039 0.000 1.231 198 G CA -0.285 44.847 45.100 0.054 0.000 0.838 198 G HN 0.304 nan 8.290 nan 0.000 0.570 199 K N 0.739 121.159 120.400 0.034 0.000 2.120 199 K HA 0.130 4.449 4.320 -0.001 0.000 0.245 199 K C 1.114 177.728 176.600 0.024 0.000 1.024 199 K CA -0.627 55.669 56.287 0.015 0.000 0.906 199 K CB 0.945 33.440 32.500 -0.008 0.000 1.051 199 K HN 0.552 nan 8.250 nan 0.000 0.491 200 E N 1.469 121.678 120.200 0.014 0.000 2.077 200 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 200 E C 1.623 178.237 176.600 0.023 0.000 0.989 200 E CA 1.452 57.863 56.400 0.019 0.000 0.800 200 E CB 0.001 29.708 29.700 0.011 0.000 0.746 200 E HN 0.610 nan 8.360 nan 0.000 0.452 201 E N 0.754 120.958 120.200 0.007 0.000 2.118 201 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 201 E C 1.649 178.267 176.600 0.030 0.000 0.992 201 E CA 1.507 57.907 56.400 0.000 0.000 0.804 201 E CB -0.064 29.611 29.700 -0.040 0.000 0.741 201 E HN 0.477 nan 8.360 nan 0.000 0.458 202 E N 0.001 120.231 120.200 0.049 0.000 2.051 202 E HA -0.094 4.256 4.350 -0.001 0.000 0.189 202 E C 2.346 179.063 176.600 0.195 0.000 0.979 202 E CA 1.083 57.584 56.400 0.169 0.000 0.803 202 E CB 0.103 29.917 29.700 0.190 0.000 0.761 202 E HN 0.103 nan 8.360 nan 0.000 0.451 203 V N 1.732 121.713 119.914 0.112 0.000 2.287 203 V HA -0.312 3.808 4.120 -0.001 0.000 0.248 203 V C 2.385 178.528 176.094 0.083 0.000 1.053 203 V CA 1.994 64.343 62.300 0.081 0.000 1.027 203 V CB -0.796 31.057 31.823 0.051 0.000 0.646 203 V HN 0.322 nan 8.190 nan 0.000 0.447 204 A N -0.424 122.441 122.820 0.075 0.000 1.902 204 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 204 A C 2.303 179.945 177.584 0.097 0.000 1.181 204 A CA 1.689 53.768 52.037 0.070 0.000 0.623 204 A CB -0.403 18.628 19.000 0.051 0.000 0.818 204 A HN 0.456 nan 8.150 nan 0.000 0.443 205 K N -0.169 120.312 120.400 0.134 0.000 2.009 205 K HA -0.089 4.231 4.320 -0.001 0.000 0.210 205 K C 1.909 178.620 176.600 0.184 0.000 1.049 205 K CA 1.363 57.758 56.287 0.180 0.000 0.929 205 K CB -0.816 31.853 32.500 0.282 0.000 0.714 205 K HN 0.529 nan 8.250 nan 0.000 0.440 206 L N 0.659 121.977 121.223 0.157 0.000 2.187 206 L HA -0.154 4.186 4.340 -0.001 0.000 0.213 206 L C 2.798 179.760 176.870 0.153 0.000 1.100 206 L CA 0.934 55.838 54.840 0.107 0.000 0.765 206 L CB -0.290 41.772 42.059 0.005 0.000 0.904 206 L HN 0.214 nan 8.230 nan 0.000 0.437 207 R N 0.370 120.938 120.500 0.113 0.000 2.075 207 R HA -0.157 4.183 4.340 -0.001 0.000 0.232 207 R C 2.274 178.626 176.300 0.087 0.000 1.126 207 R CA 1.363 57.516 56.100 0.087 0.000 0.963 207 R CB 0.073 30.411 30.300 0.062 0.000 0.858 207 R HN 0.288 nan 8.270 nan 0.000 0.435 208 K N -0.438 120.019 120.400 0.094 0.000 2.057 208 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 208 K C 1.834 178.463 176.600 0.049 0.000 1.050 208 K CA 1.443 57.768 56.287 0.063 0.000 0.935 208 K CB -0.343 32.196 32.500 0.065 0.000 0.715 208 K HN 0.098 nan 8.250 nan 0.000 0.439 209 F N 2.001 121.946 119.950 -0.010 0.000 2.087 209 F HA -0.318 4.209 4.527 -0.001 0.000 0.299 209 F C 2.138 177.913 175.800 -0.042 0.000 1.100 209 F CA 1.774 59.754 58.000 -0.033 0.000 1.226 209 F CB -0.433 38.540 39.000 -0.045 0.000 0.983 209 F HN 0.003 nan 8.300 nan 0.000 0.479 210 A N 0.379 123.194 122.820 -0.008 0.000 1.873 210 A HA -0.191 4.129 4.320 -0.001 0.000 0.215 210 A C 2.027 179.529 177.584 -0.137 0.000 1.186 210 A CA 1.819 53.806 52.037 -0.084 0.000 0.616 210 A CB -1.027 18.009 19.000 0.061 0.000 0.823 210 A HN 0.520 nan 8.150 nan 0.000 0.442 211 N N -0.082 118.584 118.700 -0.057 0.000 2.104 211 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 211 N C 1.651 177.105 175.510 -0.093 0.000 1.024 211 N CA 1.651 54.692 53.050 -0.015 0.000 0.853 211 N CB -0.864 37.640 38.487 0.029 0.000 1.008 211 N HN 0.552 nan 8.380 nan 0.000 0.424 212 C N 0.815 120.010 119.300 -0.175 0.000 2.453 212 C HA 0.004 4.464 4.460 -0.001 0.000 0.277 212 C C 2.617 177.422 174.990 -0.307 0.000 1.262 212 C CA 0.164 59.038 59.018 -0.240 0.000 1.718 212 C CB -1.189 26.399 27.740 -0.254 0.000 2.031 212 C HN 0.563 nan 8.230 nan 0.000 0.480 213 I N 0.508 120.827 120.570 -0.417 0.000 2.493 213 I HA 0.070 4.240 4.170 -0.001 0.000 0.254 213 I C 2.274 178.274 176.117 -0.195 0.000 1.160 213 I CA 1.891 62.971 61.300 -0.366 0.000 1.445 213 I CB -0.965 36.741 38.000 -0.489 0.000 1.086 213 I HN 0.236 nan 8.210 nan 0.000 0.433 214 G N 1.570 110.274 108.800 -0.159 0.000 2.403 214 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.216 214 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.216 214 G C 1.533 176.412 174.900 -0.034 0.000 1.154 214 G CA 0.574 45.628 45.100 -0.076 0.000 0.784 214 G HN 0.337 nan 8.290 nan 0.000 0.538 215 L N 0.200 121.378 121.223 -0.075 0.000 2.072 215 L HA 0.194 4.534 4.340 -0.001 0.000 0.205 215 L C 2.519 179.252 176.870 -0.228 0.000 1.079 215 L CA 1.092 55.883 54.840 -0.083 0.000 0.752 215 L CB -0.582 41.434 42.059 -0.072 0.000 0.906 215 L HN 0.175 nan 8.230 nan 0.000 0.436 216 L N -1.123 119.928 121.223 -0.287 0.000 2.089 216 L HA -0.286 4.053 4.340 -0.001 0.000 0.213 216 L C 2.303 179.040 176.870 -0.222 0.000 1.079 216 L CA 1.965 56.612 54.840 -0.322 0.000 0.758 216 L CB -0.877 41.001 42.059 -0.301 0.000 0.891 216 L HN 0.362 nan 8.230 nan 0.000 0.433 217 F N -0.309 119.501 119.950 -0.234 0.000 2.075 217 F HA -0.241 4.285 4.527 -0.000 0.000 0.297 217 F C 2.461 178.148 175.800 -0.188 0.000 1.113 217 F CA 1.782 59.676 58.000 -0.176 0.000 1.218 217 F CB -0.283 38.644 39.000 -0.122 0.000 0.984 217 F HN 0.158 nan 8.300 nan 0.000 0.472 218 Q N 0.190 119.922 119.800 -0.113 0.000 2.124 218 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 218 Q C 2.533 178.361 176.000 -0.286 0.000 0.977 218 Q CA 1.645 57.268 55.803 -0.299 0.000 0.850 218 Q CB -1.114 27.174 28.738 -0.751 0.000 0.901 218 Q HN 0.409 nan 8.270 nan 0.000 0.429 219 V N 0.303 119.997 119.914 -0.367 0.000 2.307 219 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 219 V C 2.421 178.343 176.094 -0.286 0.000 1.045 219 V CA 1.320 63.357 62.300 -0.439 0.000 1.024 219 V CB -0.530 30.928 31.823 -0.609 0.000 0.651 219 V HN 0.093 nan 8.190 nan 0.000 0.449 220 V N -0.059 119.653 119.914 -0.337 0.000 2.626 220 V HA -0.194 3.926 4.120 -0.001 0.000 0.252 220 V C 2.221 178.130 176.094 -0.308 0.000 1.067 220 V CA 1.805 63.924 62.300 -0.302 0.000 1.081 220 V CB -0.621 31.003 31.823 -0.333 0.000 0.686 220 V HN 0.518 nan 8.190 nan 0.000 0.468 221 D N 0.135 120.289 120.400 -0.410 0.000 2.144 221 D HA -0.135 4.505 4.640 -0.001 0.000 0.200 221 D C 1.883 178.096 176.300 -0.146 0.000 0.978 221 D CA 1.075 54.867 54.000 -0.347 0.000 0.833 221 D CB -0.083 40.473 40.800 -0.406 0.000 0.961 221 D HN 0.381 nan 8.370 nan 0.000 0.470 222 D N -0.160 120.193 120.400 -0.078 0.000 2.123 222 D HA -0.047 4.593 4.640 -0.001 0.000 0.200 222 D C 2.311 178.614 176.300 0.006 0.000 0.976 222 D CA 0.318 54.334 54.000 0.027 0.000 0.831 222 D CB -0.158 40.739 40.800 0.161 0.000 0.974 222 D HN 0.269 nan 8.370 nan 0.000 0.469 223 I N 0.743 121.295 120.570 -0.029 0.000 2.091 223 I HA -0.288 3.881 4.170 -0.001 0.000 0.239 223 I C 2.489 178.586 176.117 -0.033 0.000 1.061 223 I CA 0.928 62.212 61.300 -0.026 0.000 1.317 223 I CB -0.401 37.566 38.000 -0.054 0.000 1.031 223 I HN 0.000 nan 8.210 nan 0.000 0.401 224 L N 0.367 121.551 121.223 -0.065 0.000 2.051 224 L HA -0.300 4.040 4.340 -0.001 0.000 0.214 224 L C 2.282 179.133 176.870 -0.031 0.000 1.076 224 L CA 1.437 56.242 54.840 -0.058 0.000 0.758 224 L CB -0.850 41.154 42.059 -0.091 0.000 0.890 224 L HN 0.336 nan 8.230 nan 0.000 0.433 225 D N -0.404 119.981 120.400 -0.024 0.000 2.104 225 D HA -0.160 4.480 4.640 -0.001 0.000 0.194 225 D C 2.317 178.621 176.300 0.006 0.000 0.994 225 D CA 1.169 55.168 54.000 -0.001 0.000 0.830 225 D CB -0.279 40.529 40.800 0.014 0.000 0.959 225 D HN 0.105 nan 8.370 nan 0.000 0.452 226 V N 1.084 121.004 119.914 0.010 0.000 2.295 226 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 226 V C 2.334 178.432 176.094 0.007 0.000 1.049 226 V CA 1.966 64.274 62.300 0.013 0.000 1.024 226 V CB -0.756 31.079 31.823 0.019 0.000 0.648 226 V HN 0.255 nan 8.190 nan 0.000 0.447 227 T N 1.124 115.678 114.554 -0.000 0.000 2.443 227 T HA -0.141 4.208 4.350 -0.001 0.000 0.248 227 T C 0.896 175.595 174.700 -0.001 0.000 1.247 227 T CA 1.711 63.809 62.100 -0.003 0.000 1.261 227 T CB -0.235 68.627 68.868 -0.011 0.000 0.867 227 T HN 0.523 nan 8.240 nan 0.000 0.394 246 T N 1.837 116.398 114.554 0.012 0.000 2.902 246 T HA 0.291 4.641 4.350 -0.001 0.000 0.301 246 T C 0.594 175.297 174.700 0.005 0.000 1.012 246 T CA 0.383 62.480 62.100 -0.003 0.000 1.151 246 T CB 0.391 69.245 68.868 -0.022 0.000 0.946 246 T HN 0.499 nan 8.240 nan 0.000 0.542 247 T N 0.279 114.835 114.554 0.003 0.000 2.864 247 T HA 0.454 4.804 4.350 -0.001 0.000 0.289 247 T C 0.547 175.251 174.700 0.006 0.000 1.082 247 T CA -0.913 61.214 62.100 0.044 0.000 1.009 247 T CB 0.843 69.766 68.868 0.092 0.000 1.234 247 T HN 0.391 nan 8.240 nan 0.000 0.526 248 Y N 0.567 120.929 120.300 0.102 0.000 2.242 248 Y HA 0.127 4.676 4.550 -0.001 0.000 0.291 248 Y C -0.814 175.118 175.900 0.053 0.000 1.137 248 Y CA 1.071 59.225 58.100 0.091 0.000 1.181 248 Y CB -1.581 36.951 38.460 0.120 0.000 0.989 248 Y HN 0.516 nan 8.280 nan 0.000 0.527 249 P HA -0.138 nan 4.420 nan 0.000 0.220 249 P C 0.883 178.223 177.300 0.067 0.000 1.148 249 P CA 1.816 64.981 63.100 0.109 0.000 0.803 249 P CB 0.034 31.784 31.700 0.083 0.000 0.782 250 K N -1.009 119.423 120.400 0.053 0.000 2.296 250 K HA 0.067 4.386 4.320 -0.001 0.000 0.200 250 K C 1.760 178.368 176.600 0.014 0.000 1.048 250 K CA 0.807 57.109 56.287 0.026 0.000 0.966 250 K CB -0.244 32.265 32.500 0.015 0.000 0.754 250 K HN 0.200 nan 8.250 nan 0.000 0.466 251 L N 0.448 121.678 121.223 0.013 0.000 2.354 251 L HA 0.138 4.478 4.340 -0.001 0.000 0.212 251 L C 1.825 178.703 176.870 0.013 0.000 1.091 251 L CA 0.651 55.488 54.840 -0.005 0.000 0.828 251 L CB 0.181 42.211 42.059 -0.048 0.000 0.973 251 L HN 0.200 nan 8.230 nan 0.000 0.461 252 I N -4.158 116.439 120.570 0.044 0.000 4.263 252 I HA 0.466 4.636 4.170 -0.001 0.000 0.335 252 I C 0.464 176.608 176.117 0.045 0.000 1.389 252 I CA -0.291 61.032 61.300 0.037 0.000 1.156 252 I CB 0.360 38.380 38.000 0.034 0.000 1.510 252 I HN 0.086 nan 8.210 nan 0.000 0.566 253 G N 1.570 110.401 108.800 0.052 0.000 2.825 253 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.684 253 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.684 253 G C 0.209 175.144 174.900 0.058 0.000 1.528 253 G CA -0.288 44.840 45.100 0.047 0.000 0.963 253 G HN 0.092 nan 8.290 nan 0.000 0.577 254 V N 0.719 120.660 119.914 0.047 0.000 2.332 254 V HA -0.178 3.942 4.120 -0.001 0.000 0.248 254 V C 2.627 178.742 176.094 0.035 0.000 1.055 254 V CA 3.004 65.328 62.300 0.041 0.000 1.038 254 V CB -0.691 31.148 31.823 0.027 0.000 0.651 254 V HN 0.879 nan 8.190 nan 0.000 0.450 255 E N 0.083 120.301 120.200 0.030 0.000 2.023 255 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 255 E C 2.300 178.920 176.600 0.034 0.000 1.003 255 E CA 1.289 57.704 56.400 0.026 0.000 0.809 255 E CB 0.007 29.719 29.700 0.020 0.000 0.755 255 E HN 0.414 nan 8.360 nan 0.000 0.449 256 K N 0.264 120.686 120.400 0.038 0.000 2.148 256 K HA -0.025 4.295 4.320 -0.001 0.000 0.204 256 K C 2.259 178.903 176.600 0.075 0.000 1.050 256 K CA 0.691 57.004 56.287 0.043 0.000 0.942 256 K CB -0.305 32.210 32.500 0.025 0.000 0.724 256 K HN 0.011 nan 8.250 nan 0.000 0.446 257 S N 1.504 117.254 115.700 0.083 0.000 2.356 257 S HA -0.109 4.361 4.470 -0.001 0.000 0.223 257 S C 1.866 176.503 174.600 0.060 0.000 1.032 257 S CA 1.290 59.551 58.200 0.101 0.000 1.005 257 S CB -0.073 63.182 63.200 0.092 0.000 0.867 257 S HN 0.332 nan 8.310 nan 0.000 0.449 258 K N 0.897 121.316 120.400 0.031 0.000 2.103 258 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 258 K C 2.320 178.932 176.600 0.020 0.000 1.048 258 K CA 1.357 57.648 56.287 0.006 0.000 0.930 258 K CB -0.121 32.386 32.500 0.012 0.000 0.716 258 K HN 0.468 nan 8.250 nan 0.000 0.444 259 E N 0.251 120.482 120.200 0.052 0.000 2.072 259 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 259 E C 1.873 178.544 176.600 0.117 0.000 0.985 259 E CA 0.758 57.196 56.400 0.063 0.000 0.801 259 E CB -0.084 29.652 29.700 0.059 0.000 0.750 259 E HN 0.174 nan 8.360 nan 0.000 0.452 260 F N 1.674 121.588 119.950 -0.059 0.000 2.069 260 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 260 F C 2.165 177.893 175.800 -0.120 0.000 1.113 260 F CA 1.566 59.516 58.000 -0.082 0.000 1.214 260 F CB -1.048 37.889 39.000 -0.104 0.000 0.978 260 F HN 0.107 nan 8.300 nan 0.000 0.474 261 A N 0.188 122.928 122.820 -0.133 0.000 1.892 261 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 261 A C 2.071 179.521 177.584 -0.223 0.000 1.188 261 A CA 2.124 53.994 52.037 -0.278 0.000 0.631 261 A CB -1.134 17.727 19.000 -0.232 0.000 0.822 261 A HN 0.481 nan 8.150 nan 0.000 0.447 262 D N -0.552 119.778 120.400 -0.117 0.000 2.144 262 D HA -0.137 4.502 4.640 -0.001 0.000 0.199 262 D C 2.193 178.441 176.300 -0.086 0.000 0.984 262 D CA 1.290 55.238 54.000 -0.086 0.000 0.834 262 D CB -0.367 40.427 40.800 -0.011 0.000 0.955 262 D HN 0.512 nan 8.370 nan 0.000 0.465 263 R N 0.305 120.770 120.500 -0.059 0.000 2.081 263 R HA -0.023 4.317 4.340 -0.001 0.000 0.235 263 R C 2.648 178.881 176.300 -0.112 0.000 1.131 263 R CA 0.541 56.617 56.100 -0.039 0.000 0.960 263 R CB -0.398 29.933 30.300 0.052 0.000 0.856 263 R HN 0.197 nan 8.270 nan 0.000 0.436 264 L N 0.888 121.969 121.223 -0.237 0.000 1.989 264 L HA -0.239 4.101 4.340 -0.001 0.000 0.211 264 L C 2.344 179.069 176.870 -0.241 0.000 1.071 264 L CA 1.428 56.082 54.840 -0.310 0.000 0.749 264 L CB -0.547 41.214 42.059 -0.497 0.000 0.890 264 L HN 0.232 nan 8.230 nan 0.000 0.431 265 N N 0.350 118.905 118.700 -0.242 0.000 2.120 265 N HA -0.239 4.500 4.740 -0.001 0.000 0.188 265 N C 1.939 177.375 175.510 -0.125 0.000 1.024 265 N CA 1.443 54.365 53.050 -0.213 0.000 0.852 265 N CB -0.095 38.234 38.487 -0.263 0.000 1.003 265 N HN 0.108 nan 8.380 nan 0.000 0.424 266 R N 0.082 120.527 120.500 -0.093 0.000 2.081 266 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 266 R C 1.867 178.147 176.300 -0.032 0.000 1.131 266 R CA 1.610 57.683 56.100 -0.045 0.000 0.960 266 R CB -0.228 30.055 30.300 -0.028 0.000 0.856 266 R HN 0.210 nan 8.270 nan 0.000 0.436 267 E N 0.014 120.185 120.200 -0.048 0.000 2.152 267 E HA -0.048 4.301 4.350 -0.001 0.000 0.192 267 E C 1.625 178.222 176.600 -0.006 0.000 0.983 267 E CA 1.252 57.637 56.400 -0.025 0.000 0.818 267 E CB -0.059 29.620 29.700 -0.035 0.000 0.758 267 E HN 0.442 nan 8.360 nan 0.000 0.467 268 A N 0.568 123.358 122.820 -0.050 0.000 1.858 268 A HA -0.268 4.051 4.320 -0.001 0.000 0.216 268 A C 2.155 179.857 177.584 0.195 0.000 1.190 268 A CA 1.867 53.899 52.037 -0.009 0.000 0.617 268 A CB -0.701 18.146 19.000 -0.255 0.000 0.827 268 A HN 0.351 nan 8.150 nan 0.000 0.443 269 Q N -1.138 118.726 119.800 0.106 0.000 2.124 269 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 269 Q C 2.046 178.084 176.000 0.063 0.000 0.977 269 Q CA 1.557 57.417 55.803 0.095 0.000 0.850 269 Q CB -0.170 28.588 28.738 0.033 0.000 0.901 269 Q HN 0.718 nan 8.270 nan 0.000 0.429 270 E N 0.470 120.696 120.200 0.043 0.000 2.097 270 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 270 E C 1.977 178.604 176.600 0.045 0.000 1.000 270 E CA 1.156 57.569 56.400 0.022 0.000 0.804 270 E CB 0.085 29.799 29.700 0.024 0.000 0.740 270 E HN 0.230 nan 8.360 nan 0.000 0.454 271 Q N -0.494 119.373 119.800 0.111 0.000 2.226 271 Q HA -0.093 4.247 4.340 -0.001 0.000 0.204 271 Q C 1.934 178.074 176.000 0.234 0.000 0.975 271 Q CA 0.952 56.858 55.803 0.172 0.000 0.866 271 Q CB -0.091 28.782 28.738 0.225 0.000 0.915 271 Q HN 0.401 nan 8.270 nan 0.000 0.440 272 L N -0.262 121.059 121.223 0.164 0.000 2.592 272 L HA 0.090 4.430 4.340 -0.001 0.000 0.227 272 L C 1.902 178.896 176.870 0.207 0.000 1.127 272 L CA -0.151 54.819 54.840 0.216 0.000 0.884 272 L CB -0.209 41.822 42.059 -0.047 0.000 1.065 272 L HN 0.110 nan 8.230 nan 0.000 0.457 273 L N -0.226 120.989 121.223 -0.012 0.000 2.127 273 L HA -0.232 4.108 4.340 -0.001 0.000 0.211 273 L C 2.442 179.125 176.870 -0.312 0.000 1.089 273 L CA 1.146 55.859 54.840 -0.212 0.000 0.757 273 L CB -0.546 41.268 42.059 -0.407 0.000 0.899 273 L HN 0.484 nan 8.230 nan 0.000 0.434 274 H N -1.721 117.314 119.070 -0.059 0.000 2.551 274 H HA 0.126 4.682 4.556 -0.001 0.000 0.266 274 H C 0.646 175.798 175.328 -0.294 0.000 0.964 274 H CA -0.121 55.803 56.048 -0.206 0.000 1.180 274 H CB 0.008 29.590 29.762 -0.299 0.000 1.408 274 H HN 0.136 nan 8.280 nan 0.000 0.563 275 F N 0.938 120.866 119.950 -0.036 0.000 2.426 275 F HA 0.087 4.614 4.527 -0.001 0.000 0.309 275 F C 1.484 177.231 175.800 -0.089 0.000 1.246 275 F CA -0.362 57.582 58.000 -0.094 0.000 1.229 275 F CB 0.315 39.273 39.000 -0.071 0.000 1.255 275 F HN 0.053 nan 8.300 nan 0.000 0.558 276 H N 1.734 120.931 119.070 0.212 0.000 2.848 276 H HA 0.055 4.611 4.556 -0.001 0.000 0.341 276 H C -1.522 173.877 175.328 0.119 0.000 1.060 276 H CA -1.382 54.744 56.048 0.131 0.000 1.444 276 H CB 0.635 30.467 29.762 0.116 0.000 1.446 276 H HN 0.225 nan 8.280 nan 0.000 0.583 277 P HA -0.150 nan 4.420 nan 0.000 0.216 277 P C 1.522 178.897 177.300 0.124 0.000 1.150 277 P CA 1.277 64.454 63.100 0.129 0.000 0.837 277 P CB 0.166 31.932 31.700 0.110 0.000 0.786 278 H N -0.404 118.705 119.070 0.066 0.000 2.395 278 H HA 0.083 4.639 4.556 -0.001 0.000 0.299 278 H C 1.905 177.249 175.328 0.027 0.000 1.070 278 H CA 1.003 57.072 56.048 0.035 0.000 1.356 278 H CB 0.322 30.103 29.762 0.031 0.000 1.401 278 H HN -0.008 nan 8.280 nan 0.000 0.524 279 R N -0.167 120.392 120.500 0.098 0.000 2.153 279 R HA 0.026 4.366 4.340 -0.001 0.000 0.218 279 R C 2.261 178.504 176.300 -0.095 0.000 1.072 279 R CA 0.720 56.828 56.100 0.014 0.000 0.990 279 R CB 0.149 30.512 30.300 0.105 0.000 0.889 279 R HN 0.204 nan 8.270 nan 0.000 0.452 280 A N 0.826 123.599 122.820 -0.078 0.000 2.021 280 A HA 0.112 4.431 4.320 -0.001 0.000 0.216 280 A C 2.270 179.735 177.584 -0.198 0.000 1.163 280 A CA 0.924 52.858 52.037 -0.172 0.000 0.676 280 A CB -0.237 18.707 19.000 -0.093 0.000 0.818 280 A HN 0.305 nan 8.150 nan 0.000 0.453 281 A N 1.036 123.750 122.820 -0.176 0.000 1.940 281 A HA -0.174 4.146 4.320 -0.001 0.000 0.221 281 A C 0.229 177.655 177.584 -0.263 0.000 1.190 281 A CA 2.316 54.232 52.037 -0.202 0.000 0.647 281 A CB -1.785 17.087 19.000 -0.213 0.000 0.821 281 A HN 0.462 nan 8.150 nan 0.000 0.457 282 P HA -0.136 nan 4.420 nan 0.000 0.214 282 P C 1.602 178.759 177.300 -0.238 0.000 1.163 282 P CA 0.943 63.763 63.100 -0.467 0.000 0.883 282 P CB -0.183 31.075 31.700 -0.736 0.000 0.788 283 L N -1.295 119.791 121.223 -0.228 0.000 2.012 283 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 283 L C 2.517 179.357 176.870 -0.050 0.000 1.073 283 L CA 1.518 56.252 54.840 -0.177 0.000 0.748 283 L CB -0.905 40.843 42.059 -0.519 0.000 0.891 283 L HN -0.090 nan 8.230 nan 0.000 0.431 284 I N -0.176 120.323 120.570 -0.118 0.000 2.194 284 I HA -0.339 3.831 4.170 -0.001 0.000 0.246 284 I C 2.736 178.768 176.117 -0.141 0.000 1.093 284 I CA 1.407 62.669 61.300 -0.064 0.000 1.355 284 I CB -0.425 37.517 38.000 -0.096 0.000 1.046 284 I HN 0.240 nan 8.210 nan 0.000 0.413 285 A N 0.334 122.992 122.820 -0.270 0.000 1.929 285 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 285 A C 2.224 179.358 177.584 -0.750 0.000 1.176 285 A CA 1.222 52.963 52.037 -0.494 0.000 0.628 285 A CB -0.677 17.968 19.000 -0.591 0.000 0.816 285 A HN 0.403 nan 8.150 nan 0.000 0.444 286 L N -0.107 120.778 121.223 -0.564 0.000 2.046 286 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 286 L C 2.582 179.400 176.870 -0.086 0.000 1.077 286 L CA 2.253 56.929 54.840 -0.274 0.000 0.747 286 L CB -0.701 41.431 42.059 0.122 0.000 0.896 286 L HN 0.318 nan 8.230 nan 0.000 0.432 287 A N -0.307 122.481 122.820 -0.052 0.000 1.877 287 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 287 A C 2.107 179.592 177.584 -0.166 0.000 1.186 287 A CA 1.883 53.868 52.037 -0.087 0.000 0.620 287 A CB -0.825 18.152 19.000 -0.038 0.000 0.822 287 A HN 0.619 nan 8.150 nan 0.000 0.443 288 N N -1.530 117.074 118.700 -0.160 0.000 2.188 288 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 288 N C 1.562 177.001 175.510 -0.118 0.000 1.018 288 N CA 1.607 54.560 53.050 -0.161 0.000 0.858 288 N CB -0.573 37.922 38.487 0.013 0.000 0.989 288 N HN 0.687 nan 8.380 nan 0.000 0.426 289 Y N 1.554 121.726 120.300 -0.213 0.000 2.181 289 Y HA -0.029 4.520 4.550 -0.000 0.000 0.288 289 Y C 2.170 178.036 175.900 -0.057 0.000 1.146 289 Y CA 1.217 59.258 58.100 -0.099 0.000 1.164 289 Y CB -0.247 38.145 38.460 -0.114 0.000 0.982 289 Y HN -0.042 nan 8.280 nan 0.000 0.515 290 I N -0.115 120.486 120.570 0.051 0.000 2.252 290 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 290 I C 2.637 178.618 176.117 -0.227 0.000 1.102 290 I CA 1.207 62.505 61.300 -0.003 0.000 1.385 290 I CB -0.708 37.321 38.000 0.050 0.000 1.064 290 I HN 0.320 nan 8.210 nan 0.000 0.414 291 A N 0.122 122.711 122.820 -0.386 0.000 1.933 291 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 291 A C 1.687 178.934 177.584 -0.562 0.000 1.175 291 A CA 1.477 53.150 52.037 -0.606 0.000 0.628 291 A CB -0.712 17.702 19.000 -0.976 0.000 0.814 291 A HN 0.581 nan 8.150 nan 0.000 0.444 292 Y N 0.224 120.414 120.300 -0.182 0.000 2.584 292 Y HA 0.189 4.739 4.550 -0.001 0.000 0.254 292 Y C 0.826 176.582 175.900 -0.239 0.000 1.177 292 Y CA -0.819 57.172 58.100 -0.182 0.000 1.216 292 Y CB 0.140 38.515 38.460 -0.142 0.000 1.172 292 Y HN 0.261 nan 8.280 nan 0.000 0.529 293 R N 0.815 121.172 120.500 -0.240 0.000 2.623 293 R HA -0.005 4.334 4.340 -0.001 0.000 0.271 293 R C -0.480 175.725 176.300 -0.159 0.000 1.043 293 R CA 0.261 56.168 56.100 -0.322 0.000 1.083 293 R CB 0.679 30.695 30.300 -0.473 0.000 0.974 293 R HN 0.188 nan 8.270 nan 0.000 0.436 294 D N 0.797 121.130 120.400 -0.112 0.000 2.323 294 D HA -0.047 4.592 4.640 -0.001 0.000 0.209 294 D C 0.163 176.431 176.300 -0.052 0.000 0.973 294 D CA 0.824 54.787 54.000 -0.062 0.000 0.874 294 D CB 0.073 40.851 40.800 -0.036 0.000 0.930 294 D HN 0.643 nan 8.370 nan 0.000 0.521 295 N N 0.000 118.667 118.700 -0.055 0.000 1.763 295 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 295 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 295 N CB 0.000 38.494 38.487 0.011 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667